Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/cp3d_single_feats_no_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/cp3d_single_feats_no_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 5,
 'device': device(type='cuda', index=1),
 'dropout': 0.15000000000000002,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_single/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1300,
 'ffn_num_layers': 3,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1300,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/cp3d_single_feats_no_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_single/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_single/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.431347
Epoch 1
Validation prc-auc = 0.450903
Epoch 2
Validation prc-auc = 0.520358
Epoch 3
Validation prc-auc = 0.442253
Epoch 4
Loss = 5.3945e+01, PNorm = 42.3277, GNorm = 1392.0499, lr_0 = 6.5000e-04
Validation prc-auc = 0.395012
Epoch 5
Validation prc-auc = 0.471423
Epoch 6
Validation prc-auc = 0.457096
Epoch 7
Validation prc-auc = 0.434626
Epoch 8
Validation prc-auc = 0.448740
Epoch 9
Loss = 1.7933e+01, PNorm = 42.4177, GNorm = 731.3902, lr_0 = 9.9743e-04
Validation prc-auc = 0.385894
Epoch 10
Validation prc-auc = 0.443274
Epoch 11
Validation prc-auc = 0.409721
Epoch 12
Validation prc-auc = 0.354677
Epoch 13
Validation prc-auc = 0.382107
Epoch 14
Loss = 1.2903e+01, PNorm = 42.5311, GNorm = 215.6361, lr_0 = 9.8890e-04
Validation prc-auc = 0.338938
Epoch 15
Validation prc-auc = 0.281936
Epoch 16
Validation prc-auc = 0.268292
Epoch 17
Validation prc-auc = 0.257143
Epoch 18
Validation prc-auc = 0.357477
Epoch 19
Loss = 1.1953e+01, PNorm = 42.6240, GNorm = 355.2850, lr_0 = 9.8045e-04
Validation prc-auc = 0.406625
Epoch 20
Validation prc-auc = 0.404752
Epoch 21
Validation prc-auc = 0.427133
Epoch 22
Validation prc-auc = 0.411188
Epoch 23
Validation prc-auc = 0.342137
Epoch 24
Loss = 5.1895e+00, PNorm = 42.7066, GNorm = 206.4053, lr_0 = 9.7207e-04
Validation prc-auc = 0.363343
Epoch 25
Validation prc-auc = 0.339588
Epoch 26
Validation prc-auc = 0.311374
Epoch 27
Validation prc-auc = 0.288260
Epoch 28
Validation prc-auc = 0.254955
Epoch 29
Loss = 9.0135e+00, PNorm = 42.7757, GNorm = 306.8185, lr_0 = 9.6376e-04
Validation prc-auc = 0.240545
Epoch 30
Validation prc-auc = 0.243042
Epoch 31
Validation prc-auc = 0.299213
Epoch 32
Validation prc-auc = 0.294867
Epoch 33
Validation prc-auc = 0.352120
Epoch 34
Loss = 2.9665e+00, PNorm = 42.8321, GNorm = 209.6263, lr_0 = 9.5552e-04
Validation prc-auc = 0.394064
Epoch 35
Validation prc-auc = 0.374747
Epoch 36
Validation prc-auc = 0.409836
Epoch 37
Validation prc-auc = 0.349217
Epoch 38
Validation prc-auc = 0.304172
Epoch 39
Loss = 5.6425e+00, PNorm = 42.8792, GNorm = 214.9295, lr_0 = 9.4735e-04
Validation prc-auc = 0.285319
Epoch 40
Validation prc-auc = 0.304756
Epoch 41
Validation prc-auc = 0.168809
Epoch 42
Validation prc-auc = 0.167161
Epoch 43
Validation prc-auc = 0.340436
Epoch 44
Loss = 8.3508e+00, PNorm = 42.9219, GNorm = 150.7412, lr_0 = 9.3925e-04
Validation prc-auc = 0.402607
Epoch 45
Validation prc-auc = 0.388911
Epoch 46
Validation prc-auc = 0.361161
Epoch 47
Validation prc-auc = 0.331299
Epoch 48
Validation prc-auc = 0.351992
Epoch 49
Loss = 4.9828e+00, PNorm = 42.9642, GNorm = 227.7597, lr_0 = 9.3122e-04
Validation prc-auc = 0.346087
Epoch 50
Validation prc-auc = 0.285792
Epoch 51
Validation prc-auc = 0.263082
Epoch 52
Validation prc-auc = 0.383173
Epoch 53
Validation prc-auc = 0.387533
Epoch 54
Loss = 3.7315e+00, PNorm = 43.0002, GNorm = 201.1709, lr_0 = 9.2326e-04
Validation prc-auc = 0.280826
Epoch 55
Validation prc-auc = 0.281373
Epoch 56
Validation prc-auc = 0.341368
Epoch 57
Validation prc-auc = 0.383069
Epoch 58
Validation prc-auc = 0.313275
Epoch 59
Loss = 1.1819e+01, PNorm = 43.0372, GNorm = 615.1781, lr_0 = 9.1537e-04
Validation prc-auc = 0.314876
Epoch 60
Validation prc-auc = 0.340444
Epoch 61
Validation prc-auc = 0.378609
Epoch 62
Validation prc-auc = 0.364246
Epoch 63
Validation prc-auc = 0.343121
Epoch 64
Loss = 5.7877e+00, PNorm = 43.0803, GNorm = 270.2530, lr_0 = 9.0754e-04
Validation prc-auc = 0.334624
Epoch 65
Validation prc-auc = 0.323203
Epoch 66
Validation prc-auc = 0.377317
Epoch 67
Validation prc-auc = 0.344609
Epoch 68
Validation prc-auc = 0.329299
Epoch 69
Loss = 2.8535e+00, PNorm = 43.1190, GNorm = 143.3513, lr_0 = 8.9978e-04
Validation prc-auc = 0.317891
Epoch 70
Validation prc-auc = 0.295036
Epoch 71
Validation prc-auc = 0.283718
Epoch 72
Validation prc-auc = 0.277037
Epoch 73
Validation prc-auc = 0.287273
Epoch 74
Loss = 2.0286e+00, PNorm = 43.1494, GNorm = 86.8914, lr_0 = 8.9209e-04
Validation prc-auc = 0.344204
Epoch 75
Validation prc-auc = 0.350218
Epoch 76
Validation prc-auc = 0.342783
Epoch 77
Validation prc-auc = 0.339480
Epoch 78
Validation prc-auc = 0.351991
Epoch 79
Loss = 2.0271e+00, PNorm = 43.1740, GNorm = 141.1774, lr_0 = 8.8447e-04
Validation prc-auc = 0.322613
Epoch 80
Validation prc-auc = 0.338330
Epoch 81
Validation prc-auc = 0.367658
Epoch 82
Validation prc-auc = 0.372420
Epoch 83
Validation prc-auc = 0.362271
Epoch 84
Loss = 2.5951e+00, PNorm = 43.1959, GNorm = 119.0227, lr_0 = 8.7691e-04
Validation prc-auc = 0.327217
Epoch 85
Validation prc-auc = 0.318290
Epoch 86
Validation prc-auc = 0.356247
Epoch 87
Validation prc-auc = 0.380360
Epoch 88
Validation prc-auc = 0.379832
Epoch 89
Loss = 1.2006e+00, PNorm = 43.2170, GNorm = 106.9027, lr_0 = 8.6941e-04
Validation prc-auc = 0.296406
Epoch 90
Validation prc-auc = 0.257089
Epoch 91
Validation prc-auc = 0.242944
Epoch 92
Validation prc-auc = 0.368351
Epoch 93
Validation prc-auc = 0.362045
Epoch 94
Loss = 3.0929e+00, PNorm = 43.2379, GNorm = 70.4674, lr_0 = 8.6198e-04
Validation prc-auc = 0.326160
Epoch 95
Validation prc-auc = 0.180344
Epoch 96
Validation prc-auc = 0.244495
Epoch 97
Validation prc-auc = 0.370760
Epoch 98
Validation prc-auc = 0.344701
Epoch 99
Loss = 1.6420e+00, PNorm = 43.2605, GNorm = 101.2555, lr_0 = 8.5461e-04
Validation prc-auc = 0.351358
Epoch 100
Validation prc-auc = 0.347369
Epoch 101
Validation prc-auc = 0.343718
Epoch 102
Validation prc-auc = 0.335197
Epoch 103
Validation prc-auc = 0.340591
Epoch 104
Loss = 7.8801e-01, PNorm = 43.2849, GNorm = 63.6101, lr_0 = 8.4730e-04
Validation prc-auc = 0.359098
Epoch 105
Validation prc-auc = 0.336005
Epoch 106
Validation prc-auc = 0.310332
Epoch 107
Validation prc-auc = 0.311597
Epoch 108
Validation prc-auc = 0.342914
Epoch 109
Loss = 2.9899e+00, PNorm = 43.3103, GNorm = 166.9842, lr_0 = 8.4006e-04
Validation prc-auc = 0.237769
Epoch 110
Validation prc-auc = 0.288574
Epoch 111
Validation prc-auc = 0.363395
Epoch 112
Validation prc-auc = 0.341856
Epoch 113
Validation prc-auc = 0.347156
Epoch 114
Loss = 1.0006e+00, PNorm = 43.3349, GNorm = 155.2945, lr_0 = 8.3288e-04
Validation prc-auc = 0.302949
Epoch 115
Validation prc-auc = 0.298188
Epoch 116
Validation prc-auc = 0.300307
Epoch 117
Validation prc-auc = 0.297511
Epoch 118
Validation prc-auc = 0.324157
Epoch 119
Loss = 2.1527e-01, PNorm = 43.3579, GNorm = 1.0668, lr_0 = 8.2576e-04
Validation prc-auc = 0.325274
Epoch 120
Validation prc-auc = 0.317050
Epoch 121
Validation prc-auc = 0.316051
Epoch 122
Validation prc-auc = 0.290086
Epoch 123
Validation prc-auc = 0.286546
Epoch 124
Loss = 7.4551e-01, PNorm = 43.3755, GNorm = 141.6568, lr_0 = 8.1870e-04
Validation prc-auc = 0.282541
Epoch 125
Validation prc-auc = 0.290757
Epoch 126
Validation prc-auc = 0.294005
Epoch 127
Validation prc-auc = 0.341323
Epoch 128
Validation prc-auc = 0.307211
Epoch 129
Loss = 2.7280e-01, PNorm = 43.3925, GNorm = 73.2777, lr_0 = 8.1170e-04
Validation prc-auc = 0.275955
Epoch 130
Validation prc-auc = 0.279970
Epoch 131
Validation prc-auc = 0.320918
Epoch 132
Validation prc-auc = 0.376035
Epoch 133
Validation prc-auc = 0.370339
Epoch 134
Loss = 1.1053e-01, PNorm = 43.4060, GNorm = 0.7396, lr_0 = 8.0476e-04
Validation prc-auc = 0.340542
Epoch 135
Validation prc-auc = 0.341658
Epoch 136
Validation prc-auc = 0.336934
Epoch 137
Validation prc-auc = 0.342658
Epoch 138
Validation prc-auc = 0.329761
Epoch 139
Loss = 3.0245e-01, PNorm = 43.4170, GNorm = 34.8036, lr_0 = 7.9788e-04
Validation prc-auc = 0.295176
Epoch 140
Validation prc-auc = 0.284500
Epoch 141
Validation prc-auc = 0.285019
Epoch 142
Validation prc-auc = 0.291906
Epoch 143
Validation prc-auc = 0.286973
Epoch 144
Loss = 2.3394e-01, PNorm = 43.4260, GNorm = 52.8917, lr_0 = 7.9106e-04
Validation prc-auc = 0.282672
Epoch 145
Validation prc-auc = 0.285397
Epoch 146
Validation prc-auc = 0.293795
Epoch 147
Validation prc-auc = 0.297721
Epoch 148
Validation prc-auc = 0.316639
Epoch 149
Loss = 3.5864e-01, PNorm = 43.4352, GNorm = 64.2602, lr_0 = 7.8430e-04
Validation prc-auc = 0.347984
Epoch 150
Validation prc-auc = 0.345883
Epoch 151
Validation prc-auc = 0.331512
Epoch 152
Validation prc-auc = 0.324392
Epoch 153
Validation prc-auc = 0.290599
Epoch 154
Loss = 9.4192e-01, PNorm = 43.4460, GNorm = 86.6490, lr_0 = 7.7759e-04
Validation prc-auc = 0.295706
Epoch 155
Validation prc-auc = 0.301918
Epoch 156
Validation prc-auc = 0.317907
Epoch 157
Validation prc-auc = 0.321711
Epoch 158
Validation prc-auc = 0.338083
Epoch 159
Loss = 1.5744e-01, PNorm = 43.4565, GNorm = 18.5298, lr_0 = 7.7095e-04
Validation prc-auc = 0.339415
Epoch 160
Validation prc-auc = 0.339798
Epoch 161
Validation prc-auc = 0.319874
Epoch 162
Validation prc-auc = 0.296298
Epoch 163
Validation prc-auc = 0.290310
Epoch 164
Loss = 3.2344e-01, PNorm = 43.4689, GNorm = 75.5475, lr_0 = 7.6436e-04
Validation prc-auc = 0.285446
Epoch 165
Validation prc-auc = 0.314740
Epoch 166
Validation prc-auc = 0.323685
Epoch 167
Validation prc-auc = 0.328070
Epoch 168
Validation prc-auc = 0.323851
Epoch 169
Loss = 7.4408e-01, PNorm = 43.4810, GNorm = 29.9943, lr_0 = 7.5782e-04
Validation prc-auc = 0.320003
Epoch 170
Validation prc-auc = 0.318936
Epoch 171
Validation prc-auc = 0.319712
Epoch 172
Validation prc-auc = 0.320134
Epoch 173
Validation prc-auc = 0.327241
Epoch 174
Loss = 4.4898e-01, PNorm = 43.4914, GNorm = 37.2853, lr_0 = 7.5134e-04
Validation prc-auc = 0.323061
Epoch 175
Validation prc-auc = 0.320676
Epoch 176
Validation prc-auc = 0.323472
Epoch 177
Validation prc-auc = 0.328625
Epoch 178
Validation prc-auc = 0.344621
Epoch 179
Loss = 5.7659e-01, PNorm = 43.4992, GNorm = 33.3179, lr_0 = 7.4492e-04
Validation prc-auc = 0.342599
Epoch 180
Validation prc-auc = 0.339360
Epoch 181
Validation prc-auc = 0.342928
Epoch 182
Validation prc-auc = 0.347385
Epoch 183
Validation prc-auc = 0.360553
Epoch 184
Loss = 1.0022e+00, PNorm = 43.5055, GNorm = 74.1255, lr_0 = 7.3855e-04
Validation prc-auc = 0.402426
Epoch 185
Validation prc-auc = 0.366696
Epoch 186
Validation prc-auc = 0.321409
Epoch 187
Validation prc-auc = 0.254436
Epoch 188
Validation prc-auc = 0.214500
Epoch 189
Loss = 6.9255e-01, PNorm = 43.5156, GNorm = 36.1564, lr_0 = 7.3224e-04
Validation prc-auc = 0.274002
Epoch 190
Validation prc-auc = 0.333378
Epoch 191
Validation prc-auc = 0.376954
Epoch 192
Validation prc-auc = 0.383611
Epoch 193
Validation prc-auc = 0.381644
Epoch 194
Loss = 5.2938e-01, PNorm = 43.5271, GNorm = 95.6468, lr_0 = 7.2598e-04
Validation prc-auc = 0.327720
Epoch 195
Validation prc-auc = 0.304628
Epoch 196
Validation prc-auc = 0.276939
Epoch 197
Validation prc-auc = 0.269785
Epoch 198
Validation prc-auc = 0.286976
Epoch 199
Loss = 1.1165e-01, PNorm = 43.5381, GNorm = 28.2011, lr_0 = 7.1977e-04
Validation prc-auc = 0.314741
Epoch 200
Validation prc-auc = 0.290795
Epoch 201
Validation prc-auc = 0.252376
Epoch 202
Validation prc-auc = 0.236565
Epoch 203
Validation prc-auc = 0.226577
Epoch 204
Loss = 4.0903e-01, PNorm = 43.5485, GNorm = 0.3722, lr_0 = 7.1362e-04
Validation prc-auc = 0.223535
Epoch 205
Validation prc-auc = 0.231359
Epoch 206
Validation prc-auc = 0.241987
Epoch 207
Validation prc-auc = 0.289168
Epoch 208
Validation prc-auc = 0.305449
Epoch 209
Loss = 5.4421e-02, PNorm = 43.5564, GNorm = 0.2152, lr_0 = 7.0752e-04
Validation prc-auc = 0.279371
Epoch 210
Validation prc-auc = 0.299939
Epoch 211
Validation prc-auc = 0.302242
Epoch 212
Validation prc-auc = 0.295028
Epoch 213
Validation prc-auc = 0.299500
Epoch 214
Loss = 1.8191e-01, PNorm = 43.5639, GNorm = 24.6526, lr_0 = 7.0147e-04
Validation prc-auc = 0.304155
Epoch 215
Validation prc-auc = 0.307470
Epoch 216
Validation prc-auc = 0.310406
Epoch 217
Validation prc-auc = 0.296339
Epoch 218
Validation prc-auc = 0.287910
Epoch 219
Loss = 1.0458e+00, PNorm = 43.5712, GNorm = 33.8626, lr_0 = 6.9548e-04
Validation prc-auc = 0.298423
Epoch 220
Validation prc-auc = 0.295134
Epoch 221
Validation prc-auc = 0.296866
Epoch 222
Validation prc-auc = 0.295507
Epoch 223
Validation prc-auc = 0.298937
Epoch 224
Loss = 5.5403e-01, PNorm = 43.5778, GNorm = 61.7806, lr_0 = 6.8953e-04
Validation prc-auc = 0.293029
Epoch 225
Validation prc-auc = 0.286557
Epoch 226
Validation prc-auc = 0.281820
Epoch 227
Validation prc-auc = 0.296819
Epoch 228
Validation prc-auc = 0.297540
Epoch 229
Loss = 6.1661e-02, PNorm = 43.5863, GNorm = 36.4103, lr_0 = 6.8364e-04
Validation prc-auc = 0.279250
Epoch 230
Validation prc-auc = 0.279671
Epoch 231
Validation prc-auc = 0.287018
Epoch 232
Validation prc-auc = 0.295030
Epoch 233
Validation prc-auc = 0.286669
Epoch 234
Loss = 6.2575e-02, PNorm = 43.5942, GNorm = 33.0436, lr_0 = 6.7779e-04
Validation prc-auc = 0.287717
Epoch 235
Validation prc-auc = 0.285763
Epoch 236
Validation prc-auc = 0.285599
Epoch 237
Validation prc-auc = 0.288501
Epoch 238
Validation prc-auc = 0.282065
Epoch 239
Loss = 1.6584e-01, PNorm = 43.6004, GNorm = 44.1229, lr_0 = 6.7200e-04
Validation prc-auc = 0.287367
Epoch 240
Validation prc-auc = 0.297987
Epoch 241
Validation prc-auc = 0.296663
Epoch 242
Validation prc-auc = 0.291075
Epoch 243
Validation prc-auc = 0.293786
Epoch 244
Loss = 1.5365e-01, PNorm = 43.6067, GNorm = 35.2419, lr_0 = 6.6625e-04
Validation prc-auc = 0.294394
Epoch 245
Validation prc-auc = 0.284951
Epoch 246
Validation prc-auc = 0.291715
Epoch 247
Validation prc-auc = 0.299770
Epoch 248
Validation prc-auc = 0.310594
Epoch 249
Loss = 2.0348e-01, PNorm = 43.6136, GNorm = 57.3561, lr_0 = 6.6056e-04
Validation prc-auc = 0.317623
Epoch 250
Validation prc-auc = 0.314745
Epoch 251
Validation prc-auc = 0.306846
Epoch 252
Validation prc-auc = 0.316047
Epoch 253
Validation prc-auc = 0.314457
Epoch 254
Loss = 3.5193e-01, PNorm = 43.6200, GNorm = 29.2157, lr_0 = 6.5491e-04
Validation prc-auc = 0.310857
Epoch 255
Validation prc-auc = 0.310371
Epoch 256
Validation prc-auc = 0.308073
Epoch 257
Validation prc-auc = 0.305894
Epoch 258
Validation prc-auc = 0.304257
Epoch 259
Loss = 3.9384e-01, PNorm = 43.6254, GNorm = 0.0407, lr_0 = 6.4931e-04
Validation prc-auc = 0.302008
Epoch 260
Validation prc-auc = 0.300568
Epoch 261
Validation prc-auc = 0.303494
Epoch 262
Validation prc-auc = 0.302408
Epoch 263
Validation prc-auc = 0.296739
Epoch 264
Loss = 3.5861e-01, PNorm = 43.6295, GNorm = 69.2220, lr_0 = 6.4376e-04
Validation prc-auc = 0.281347
Epoch 265
Validation prc-auc = 0.217325
Epoch 266
Validation prc-auc = 0.216801
Epoch 267
Validation prc-auc = 0.274598
Epoch 268
Validation prc-auc = 0.279404
Epoch 269
Loss = 5.2039e-01, PNorm = 43.6340, GNorm = 40.6674, lr_0 = 6.3826e-04
Validation prc-auc = 0.276421
Epoch 270
Validation prc-auc = 0.283146
Epoch 271
Validation prc-auc = 0.311705
Epoch 272
Validation prc-auc = 0.311836
Epoch 273
Validation prc-auc = 0.277385
Epoch 274
Loss = 2.7009e-01, PNorm = 43.6388, GNorm = 7.5536, lr_0 = 6.3280e-04
Validation prc-auc = 0.271248
Epoch 275
Validation prc-auc = 0.258883
Epoch 276
Validation prc-auc = 0.267248
Epoch 277
Validation prc-auc = 0.266219
Epoch 278
Validation prc-auc = 0.272440
Epoch 279
Loss = 9.1999e-02, PNorm = 43.6433, GNorm = 0.9665, lr_0 = 6.2739e-04
Validation prc-auc = 0.284076
Epoch 280
Validation prc-auc = 0.286522
Epoch 281
Validation prc-auc = 0.288338
Epoch 282
Validation prc-auc = 0.292180
Epoch 283
Validation prc-auc = 0.285312
Epoch 284
Loss = 1.5178e-01, PNorm = 43.6481, GNorm = 16.6485, lr_0 = 6.2203e-04
Validation prc-auc = 0.290585
Epoch 285
Validation prc-auc = 0.294735
Epoch 286
Validation prc-auc = 0.302615
Epoch 287
Validation prc-auc = 0.326880
Epoch 288
Validation prc-auc = 0.335884
Epoch 289
Loss = 1.7348e-01, PNorm = 43.6520, GNorm = 19.5232, lr_0 = 6.1671e-04
Validation prc-auc = 0.337594
Epoch 290
Validation prc-auc = 0.339569
Epoch 291
Validation prc-auc = 0.339521
Epoch 292
Validation prc-auc = 0.340943
Epoch 293
Validation prc-auc = 0.346906
Epoch 294
Loss = 3.3841e-01, PNorm = 43.6562, GNorm = 46.2675, lr_0 = 6.1144e-04
Validation prc-auc = 0.336564
Epoch 295
Validation prc-auc = 0.307424
Epoch 296
Validation prc-auc = 0.307934
Epoch 297
Validation prc-auc = 0.314419
Epoch 298
Validation prc-auc = 0.326051
Epoch 299
Loss = 4.6906e-01, PNorm = 43.6608, GNorm = 22.6911, lr_0 = 6.0621e-04
Validation prc-auc = 0.352174
Model 0 best validation prc-auc = 0.520358 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.539855
Ensemble test prc-auc = 0.539855
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.427694
Epoch 1
Validation prc-auc = 0.442072
Epoch 2
Validation prc-auc = 0.548701
Epoch 3
Validation prc-auc = 0.421836
Epoch 4
Loss = 4.5724e+01, PNorm = 42.3284, GNorm = 1117.0740, lr_0 = 6.5000e-04
Validation prc-auc = 0.469910
Epoch 5
Validation prc-auc = 0.500790
Epoch 6
Validation prc-auc = 0.399893
Epoch 7
Validation prc-auc = 0.508199
Epoch 8
Validation prc-auc = 0.455637
Epoch 9
Loss = 2.2614e+01, PNorm = 42.4211, GNorm = 585.9841, lr_0 = 9.9743e-04
Validation prc-auc = 0.338876
Epoch 10
Validation prc-auc = 0.405394
Epoch 11
Validation prc-auc = 0.356901
Epoch 12
Validation prc-auc = 0.432137
Epoch 13
Validation prc-auc = 0.367116
Epoch 14
Loss = 1.0647e+01, PNorm = 42.5347, GNorm = 242.8539, lr_0 = 9.8890e-04
Validation prc-auc = 0.328397
Epoch 15
Validation prc-auc = 0.309336
Epoch 16
Validation prc-auc = 0.403857
Epoch 17
Validation prc-auc = 0.299101
Epoch 18
Validation prc-auc = 0.412259
Epoch 19
Loss = 9.9306e+00, PNorm = 42.6238, GNorm = 224.8750, lr_0 = 9.8045e-04
Validation prc-auc = 0.437153
Epoch 20
Validation prc-auc = 0.427065
Epoch 21
Validation prc-auc = 0.383939
Epoch 22
Validation prc-auc = 0.373825
Epoch 23
Validation prc-auc = 0.395068
Epoch 24
Loss = 6.4558e+00, PNorm = 42.6961, GNorm = 296.0310, lr_0 = 9.7207e-04
Validation prc-auc = 0.344163
Epoch 25
Validation prc-auc = 0.322475
Epoch 26
Validation prc-auc = 0.323848
Epoch 27
Validation prc-auc = 0.305442
Epoch 28
Validation prc-auc = 0.377555
Epoch 29
Loss = 7.0595e+00, PNorm = 42.7516, GNorm = 241.2062, lr_0 = 9.6376e-04
Validation prc-auc = 0.340792
Epoch 30
Validation prc-auc = 0.363338
Epoch 31
Validation prc-auc = 0.386785
Epoch 32
Validation prc-auc = 0.370376
Epoch 33
Validation prc-auc = 0.362095
Epoch 34
Loss = 5.5373e+00, PNorm = 42.8058, GNorm = 225.4602, lr_0 = 9.5552e-04
Validation prc-auc = 0.418449
Epoch 35
Validation prc-auc = 0.367952
Epoch 36
Validation prc-auc = 0.412442
Epoch 37
Validation prc-auc = 0.403081
Epoch 38
Validation prc-auc = 0.320052
Epoch 39
Loss = 7.0336e+00, PNorm = 42.8626, GNorm = 181.7172, lr_0 = 9.4735e-04
Validation prc-auc = 0.355710
Epoch 40
Validation prc-auc = 0.346154
Epoch 41
Validation prc-auc = 0.315041
Epoch 42
Validation prc-auc = 0.314625
Epoch 43
Validation prc-auc = 0.317804
Epoch 44
Loss = 2.7808e+00, PNorm = 42.9068, GNorm = 320.7879, lr_0 = 9.3925e-04
Validation prc-auc = 0.320240
Epoch 45
Validation prc-auc = 0.354292
Epoch 46
Validation prc-auc = 0.450630
Epoch 47
Validation prc-auc = 0.396194
Epoch 48
Validation prc-auc = 0.339864
Epoch 49
Loss = 7.9021e+00, PNorm = 42.9495, GNorm = 113.8561, lr_0 = 9.3122e-04
Validation prc-auc = 0.325729
Epoch 50
Validation prc-auc = 0.371995
Epoch 51
Validation prc-auc = 0.388944
Epoch 52
Validation prc-auc = 0.343348
Epoch 53
Validation prc-auc = 0.343452
Epoch 54
Loss = 5.5010e+00, PNorm = 42.9870, GNorm = 242.4275, lr_0 = 9.2326e-04
Validation prc-auc = 0.335272
Epoch 55
Validation prc-auc = 0.359825
Epoch 56
Validation prc-auc = 0.299790
Epoch 57
Validation prc-auc = 0.331975
Epoch 58
Validation prc-auc = 0.365145
Epoch 59
Loss = 1.8356e+00, PNorm = 43.0154, GNorm = 110.7147, lr_0 = 9.1537e-04
Validation prc-auc = 0.385383
Epoch 60
Validation prc-auc = 0.331174
Epoch 61
Validation prc-auc = 0.343575
Epoch 62
Validation prc-auc = 0.388284
Epoch 63
Validation prc-auc = 0.368934
Epoch 64
Loss = 5.4489e+00, PNorm = 43.0386, GNorm = 297.1921, lr_0 = 9.0754e-04
Validation prc-auc = 0.401903
Epoch 65
Validation prc-auc = 0.294983
Epoch 66
Validation prc-auc = 0.326027
Epoch 67
Validation prc-auc = 0.396714
Epoch 68
Validation prc-auc = 0.388359
Epoch 69
Loss = 3.0481e+00, PNorm = 43.0640, GNorm = 101.5253, lr_0 = 8.9978e-04
Validation prc-auc = 0.352818
Epoch 70
Validation prc-auc = 0.339997
Epoch 71
Validation prc-auc = 0.367075
Epoch 72
Validation prc-auc = 0.394373
Epoch 73
Validation prc-auc = 0.429573
Epoch 74
Loss = 2.0436e+00, PNorm = 43.0905, GNorm = 120.0823, lr_0 = 8.9209e-04
Validation prc-auc = 0.336656
Epoch 75
Validation prc-auc = 0.329237
Epoch 76
Validation prc-auc = 0.349498
Epoch 77
Validation prc-auc = 0.323771
Epoch 78
Validation prc-auc = 0.225341
Epoch 79
Loss = 1.2210e+00, PNorm = 43.1132, GNorm = 98.4502, lr_0 = 8.8447e-04
Validation prc-auc = 0.298963
Epoch 80
Validation prc-auc = 0.314443
Epoch 81
Validation prc-auc = 0.337761
Epoch 82
Validation prc-auc = 0.303115
Epoch 83
Validation prc-auc = 0.309954
Epoch 84
Loss = 7.0995e-01, PNorm = 43.1324, GNorm = 59.7913, lr_0 = 8.7691e-04
Validation prc-auc = 0.317156
Epoch 85
Validation prc-auc = 0.307563
Epoch 86
Validation prc-auc = 0.358285
Epoch 87
Validation prc-auc = 0.320577
Epoch 88
Validation prc-auc = 0.311888
Epoch 89
Loss = 1.2011e+00, PNorm = 43.1520, GNorm = 77.0666, lr_0 = 8.6941e-04
Validation prc-auc = 0.318014
Epoch 90
Validation prc-auc = 0.321200
Epoch 91
Validation prc-auc = 0.327458
Epoch 92
Validation prc-auc = 0.350844
Epoch 93
Validation prc-auc = 0.358391
Epoch 94
Loss = 3.9762e-01, PNorm = 43.1681, GNorm = 74.7955, lr_0 = 8.6198e-04
Validation prc-auc = 0.394639
Epoch 95
Validation prc-auc = 0.391681
Epoch 96
Validation prc-auc = 0.373177
Epoch 97
Validation prc-auc = 0.392168
Epoch 98
Validation prc-auc = 0.377635
Epoch 99
Loss = 9.3481e-01, PNorm = 43.1849, GNorm = 97.5348, lr_0 = 8.5461e-04
Validation prc-auc = 0.380868
Epoch 100
Validation prc-auc = 0.380447
Epoch 101
Validation prc-auc = 0.354631
Epoch 102
Validation prc-auc = 0.328961
Epoch 103
Validation prc-auc = 0.339866
Epoch 104
Loss = 1.7268e+00, PNorm = 43.2040, GNorm = 118.6301, lr_0 = 8.4730e-04
Validation prc-auc = 0.375505
Epoch 105
Validation prc-auc = 0.361751
Epoch 106
Validation prc-auc = 0.377312
Epoch 107
Validation prc-auc = 0.340729
Epoch 108
Validation prc-auc = 0.309610
Epoch 109
Loss = 1.7774e+00, PNorm = 43.2216, GNorm = 136.1604, lr_0 = 8.4006e-04
Validation prc-auc = 0.323810
Epoch 110
Validation prc-auc = 0.389603
Epoch 111
Validation prc-auc = 0.324610
Epoch 112
Validation prc-auc = 0.332903
Epoch 113
Validation prc-auc = 0.363114
Epoch 114
Loss = 1.8783e+00, PNorm = 43.2438, GNorm = 114.6373, lr_0 = 8.3288e-04
Validation prc-auc = 0.284900
Epoch 115
Validation prc-auc = 0.341791
Epoch 116
Validation prc-auc = 0.389724
Epoch 117
Validation prc-auc = 0.372542
Epoch 118
Validation prc-auc = 0.393193
Epoch 119
Loss = 1.5544e+00, PNorm = 43.2676, GNorm = 128.9837, lr_0 = 8.2576e-04
Validation prc-auc = 0.343570
Epoch 120
Validation prc-auc = 0.359886
Epoch 121
Validation prc-auc = 0.345322
Epoch 122
Validation prc-auc = 0.348225
Epoch 123
Validation prc-auc = 0.382553
Epoch 124
Loss = 2.1449e+00, PNorm = 43.2926, GNorm = 99.1508, lr_0 = 8.1870e-04
Validation prc-auc = 0.372356
Epoch 125
Validation prc-auc = 0.334721
Epoch 126
Validation prc-auc = 0.335385
Epoch 127
Validation prc-auc = 0.356269
Epoch 128
Validation prc-auc = 0.338615
Epoch 129
Loss = 1.6991e+00, PNorm = 43.3144, GNorm = 78.0461, lr_0 = 8.1170e-04
Validation prc-auc = 0.341297
Epoch 130
Validation prc-auc = 0.345870
Epoch 131
Validation prc-auc = 0.355334
Epoch 132
Validation prc-auc = 0.357063
Epoch 133
Validation prc-auc = 0.355029
Epoch 134
Loss = 9.4325e-01, PNorm = 43.3337, GNorm = 48.9308, lr_0 = 8.0476e-04
Validation prc-auc = 0.358253
Epoch 135
Validation prc-auc = 0.353835
Epoch 136
Validation prc-auc = 0.400726
Epoch 137
Validation prc-auc = 0.396448
Epoch 138
Validation prc-auc = 0.379153
Epoch 139
Loss = 3.6360e-02, PNorm = 43.3469, GNorm = 5.3650, lr_0 = 7.9788e-04
Validation prc-auc = 0.380453
Epoch 140
Validation prc-auc = 0.387623
Epoch 141
Validation prc-auc = 0.369421
Epoch 142
Validation prc-auc = 0.355888
Epoch 143
Validation prc-auc = 0.376669
Epoch 144
Loss = 2.3815e+00, PNorm = 43.3571, GNorm = 140.6356, lr_0 = 7.9106e-04
Validation prc-auc = 0.364248
Epoch 145
Validation prc-auc = 0.369563
Epoch 146
Validation prc-auc = 0.405580
Epoch 147
Validation prc-auc = 0.339996
Epoch 148
Validation prc-auc = 0.327276
Epoch 149
Loss = 1.1685e+00, PNorm = 43.3725, GNorm = 44.6774, lr_0 = 7.8430e-04
Validation prc-auc = 0.335218
Epoch 150
Validation prc-auc = 0.357422
Epoch 151
Validation prc-auc = 0.329853
Epoch 152
Validation prc-auc = 0.322392
Epoch 153
Validation prc-auc = 0.311373
Epoch 154
Loss = 1.8600e-01, PNorm = 43.3879, GNorm = 50.3703, lr_0 = 7.7759e-04
Validation prc-auc = 0.332981
Epoch 155
Validation prc-auc = 0.341090
Epoch 156
Validation prc-auc = 0.347702
Epoch 157
Validation prc-auc = 0.364334
Epoch 158
Validation prc-auc = 0.361897
Epoch 159
Loss = 1.0661e+00, PNorm = 43.4025, GNorm = 96.7263, lr_0 = 7.7095e-04
Validation prc-auc = 0.352756
Epoch 160
Validation prc-auc = 0.339680
Epoch 161
Validation prc-auc = 0.351480
Epoch 162
Validation prc-auc = 0.335797
Epoch 163
Validation prc-auc = 0.347384
Epoch 164
Loss = 3.0452e-01, PNorm = 43.4165, GNorm = 62.3159, lr_0 = 7.6436e-04
Validation prc-auc = 0.348468
Epoch 165
Validation prc-auc = 0.350197
Epoch 166
Validation prc-auc = 0.371769
Epoch 167
Validation prc-auc = 0.392104
Epoch 168
Validation prc-auc = 0.386343
Epoch 169
Loss = 6.3811e-01, PNorm = 43.4271, GNorm = 0.4413, lr_0 = 7.5782e-04
Validation prc-auc = 0.361057
Epoch 170
Validation prc-auc = 0.322187
Epoch 171
Validation prc-auc = 0.221143
Epoch 172
Validation prc-auc = 0.268394
Epoch 173
Validation prc-auc = 0.352945
Epoch 174
Loss = 3.7681e-01, PNorm = 43.4389, GNorm = 8.4057, lr_0 = 7.5134e-04
Validation prc-auc = 0.395436
Epoch 175
Validation prc-auc = 0.400063
Epoch 176
Validation prc-auc = 0.372836
Epoch 177
Validation prc-auc = 0.365449
Epoch 178
Validation prc-auc = 0.364991
Epoch 179
Loss = 6.3256e-02, PNorm = 43.4507, GNorm = 32.1966, lr_0 = 7.4492e-04
Validation prc-auc = 0.356763
Epoch 180
Validation prc-auc = 0.330698
Epoch 181
Validation prc-auc = 0.338871
Epoch 182
Validation prc-auc = 0.326618
Epoch 183
Validation prc-auc = 0.353509
Epoch 184
Loss = 7.8977e-01, PNorm = 43.4630, GNorm = 107.9736, lr_0 = 7.3855e-04
Validation prc-auc = 0.345424
Epoch 185
Validation prc-auc = 0.350692
Epoch 186
Validation prc-auc = 0.325662
Epoch 187
Validation prc-auc = 0.321799
Epoch 188
Validation prc-auc = 0.264518
Epoch 189
Loss = 9.8159e-01, PNorm = 43.4760, GNorm = 67.4251, lr_0 = 7.3224e-04
Validation prc-auc = 0.307687
Epoch 190
Validation prc-auc = 0.345347
Epoch 191
Validation prc-auc = 0.343800
Epoch 192
Validation prc-auc = 0.372970
Epoch 193
Validation prc-auc = 0.394674
Epoch 194
Loss = 9.0381e-01, PNorm = 43.4869, GNorm = 30.4091, lr_0 = 7.2598e-04
Validation prc-auc = 0.372685
Epoch 195
Validation prc-auc = 0.366231
Epoch 196
Validation prc-auc = 0.335364
Epoch 197
Validation prc-auc = 0.331456
Epoch 198
Validation prc-auc = 0.340441
Epoch 199
Loss = 3.2233e-01, PNorm = 43.4968, GNorm = 59.8935, lr_0 = 7.1977e-04
Validation prc-auc = 0.345137
Epoch 200
Validation prc-auc = 0.343022
Epoch 201
Validation prc-auc = 0.366757
Epoch 202
Validation prc-auc = 0.361969
Epoch 203
Validation prc-auc = 0.361795
Epoch 204
Loss = 6.6690e-01, PNorm = 43.5061, GNorm = 39.0662, lr_0 = 7.1362e-04
Validation prc-auc = 0.344733
Epoch 205
Validation prc-auc = 0.354783
Epoch 206
Validation prc-auc = 0.348038
Epoch 207
Validation prc-auc = 0.374490
Epoch 208
Validation prc-auc = 0.398393
Epoch 209
Loss = 8.3289e-01, PNorm = 43.5141, GNorm = 163.7493, lr_0 = 7.0752e-04
Validation prc-auc = 0.390155
Epoch 210
Validation prc-auc = 0.376080
Epoch 211
Validation prc-auc = 0.364223
Epoch 212
Validation prc-auc = 0.343491
Epoch 213
Validation prc-auc = 0.367458
Epoch 214
Loss = 1.0672e-01, PNorm = 43.5220, GNorm = 26.1811, lr_0 = 7.0147e-04
Validation prc-auc = 0.361282
Epoch 215
Validation prc-auc = 0.396374
Epoch 216
Validation prc-auc = 0.402736
Epoch 217
Validation prc-auc = 0.426930
Epoch 218
Validation prc-auc = 0.425067
Epoch 219
Loss = 3.6249e-01, PNorm = 43.5282, GNorm = 48.3835, lr_0 = 6.9548e-04
Validation prc-auc = 0.411500
Epoch 220
Validation prc-auc = 0.379892
Epoch 221
Validation prc-auc = 0.374982
Epoch 222
Validation prc-auc = 0.366686
Epoch 223
Validation prc-auc = 0.359632
Epoch 224
Loss = 1.0141e-01, PNorm = 43.5338, GNorm = 22.1405, lr_0 = 6.8953e-04
Validation prc-auc = 0.358571
Epoch 225
Validation prc-auc = 0.371605
Epoch 226
Validation prc-auc = 0.379629
Epoch 227
Validation prc-auc = 0.393511
Epoch 228
Validation prc-auc = 0.369526
Epoch 229
Loss = 1.3636e-01, PNorm = 43.5412, GNorm = 63.6299, lr_0 = 6.8364e-04
Validation prc-auc = 0.376903
Epoch 230
Validation prc-auc = 0.348548
Epoch 231
Validation prc-auc = 0.346377
Epoch 232
Validation prc-auc = 0.347903
Epoch 233
Validation prc-auc = 0.347049
Epoch 234
Loss = 1.7003e-01, PNorm = 43.5505, GNorm = 45.9345, lr_0 = 6.7779e-04
Validation prc-auc = 0.345589
Epoch 235
Validation prc-auc = 0.333772
Epoch 236
Validation prc-auc = 0.345135
Epoch 237
Validation prc-auc = 0.366986
Epoch 238
Validation prc-auc = 0.385387
Epoch 239
Loss = 2.0420e-01, PNorm = 43.5624, GNorm = 32.1946, lr_0 = 6.7200e-04
Validation prc-auc = 0.405825
Epoch 240
Validation prc-auc = 0.405284
Epoch 241
Validation prc-auc = 0.388422
Epoch 242
Validation prc-auc = 0.355027
Epoch 243
Validation prc-auc = 0.360737
Epoch 244
Loss = 6.4897e-02, PNorm = 43.5737, GNorm = 13.6155, lr_0 = 6.6625e-04
Validation prc-auc = 0.323290
Epoch 245
Validation prc-auc = 0.334238
Epoch 246
Validation prc-auc = 0.318822
Epoch 247
Validation prc-auc = 0.339086
Epoch 248
Validation prc-auc = 0.318405
Epoch 249
Loss = 1.0489e+00, PNorm = 43.5840, GNorm = 54.0545, lr_0 = 6.6056e-04
Validation prc-auc = 0.308269
Epoch 250
Validation prc-auc = 0.298853
Epoch 251
Validation prc-auc = 0.312807
Epoch 252
Validation prc-auc = 0.313511
Epoch 253
Validation prc-auc = 0.315343
Epoch 254
Loss = 2.7102e-01, PNorm = 43.5958, GNorm = 35.3424, lr_0 = 6.5491e-04
Validation prc-auc = 0.304863
Epoch 255
Validation prc-auc = 0.298301
Epoch 256
Validation prc-auc = 0.300725
Epoch 257
Validation prc-auc = 0.315668
Epoch 258
Validation prc-auc = 0.324034
Epoch 259
Loss = 1.1424e+00, PNorm = 43.6068, GNorm = 62.1890, lr_0 = 6.4931e-04
Validation prc-auc = 0.318063
Epoch 260
Validation prc-auc = 0.312018
Epoch 261
Validation prc-auc = 0.309588
Epoch 262
Validation prc-auc = 0.334260
Epoch 263
Validation prc-auc = 0.330336
Epoch 264
Loss = 7.7704e-01, PNorm = 43.6152, GNorm = 68.3277, lr_0 = 6.4376e-04
Validation prc-auc = 0.356439
Epoch 265
Validation prc-auc = 0.341538
Epoch 266
Validation prc-auc = 0.333952
Epoch 267
Validation prc-auc = 0.345648
Epoch 268
Validation prc-auc = 0.339117
Epoch 269
Loss = 8.3784e-02, PNorm = 43.6204, GNorm = 0.0251, lr_0 = 6.3826e-04
Validation prc-auc = 0.339640
Epoch 270
Validation prc-auc = 0.344910
Epoch 271
Validation prc-auc = 0.344027
Epoch 272
Validation prc-auc = 0.332650
Epoch 273
Validation prc-auc = 0.330709
Epoch 274
Loss = 5.3847e-01, PNorm = 43.6270, GNorm = 30.5196, lr_0 = 6.3280e-04
Validation prc-auc = 0.317918
Epoch 275
Validation prc-auc = 0.303821
Epoch 276
Validation prc-auc = 0.296842
Epoch 277
Validation prc-auc = 0.312501
Epoch 278
Validation prc-auc = 0.330247
Epoch 279
Loss = 4.9656e-01, PNorm = 43.6354, GNorm = 22.4886, lr_0 = 6.2739e-04
Validation prc-auc = 0.340028
Epoch 280
Validation prc-auc = 0.343780
Epoch 281
Validation prc-auc = 0.350238
Epoch 282
Validation prc-auc = 0.355438
Epoch 283
Validation prc-auc = 0.351696
Epoch 284
Loss = 3.2179e-03, PNorm = 43.6421, GNorm = 0.0651, lr_0 = 6.2203e-04
Validation prc-auc = 0.360658
Epoch 285
Validation prc-auc = 0.333505
Epoch 286
Validation prc-auc = 0.332340
Epoch 287
Validation prc-auc = 0.328642
Epoch 288
Validation prc-auc = 0.328164
Epoch 289
Loss = 3.4853e-01, PNorm = 43.6479, GNorm = 23.2389, lr_0 = 6.1671e-04
Validation prc-auc = 0.314491
Epoch 290
Validation prc-auc = 0.310743
Epoch 291
Validation prc-auc = 0.306103
Epoch 292
Validation prc-auc = 0.303241
Epoch 293
Validation prc-auc = 0.293683
Epoch 294
Loss = 2.0519e-01, PNorm = 43.6536, GNorm = 31.1598, lr_0 = 6.1144e-04
Validation prc-auc = 0.288657
Epoch 295
Validation prc-auc = 0.289031
Epoch 296
Validation prc-auc = 0.302021
Epoch 297
Validation prc-auc = 0.304960
Epoch 298
Validation prc-auc = 0.307651
Epoch 299
Loss = 1.1571e-01, PNorm = 43.6586, GNorm = 28.9787, lr_0 = 6.0621e-04
Validation prc-auc = 0.307928
Model 0 best validation prc-auc = 0.548701 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.536424
Ensemble test prc-auc = 0.536424
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.382122
Epoch 1
Validation prc-auc = 0.410530
Epoch 2
Validation prc-auc = 0.428393
Epoch 3
Validation prc-auc = 0.465309
Epoch 4
Loss = 2.2312e+01, PNorm = 42.3274, GNorm = 361.8430, lr_0 = 6.5000e-04
Validation prc-auc = 0.473101
Epoch 5
Validation prc-auc = 0.396977
Epoch 6
Validation prc-auc = 0.378199
Epoch 7
Validation prc-auc = 0.428044
Epoch 8
Validation prc-auc = 0.395077
Epoch 9
Loss = 3.5173e+01, PNorm = 42.4176, GNorm = 1585.7734, lr_0 = 9.9743e-04
Validation prc-auc = 0.343902
Epoch 10
Validation prc-auc = 0.490132
Epoch 11
Validation prc-auc = 0.343180
Epoch 12
Validation prc-auc = 0.478950
Epoch 13
Validation prc-auc = 0.430939
Epoch 14
Loss = 1.8859e+01, PNorm = 42.5383, GNorm = 556.2861, lr_0 = 9.8890e-04
Validation prc-auc = 0.333009
Epoch 15
Validation prc-auc = 0.346057
Epoch 16
Validation prc-auc = 0.433246
Epoch 17
Validation prc-auc = 0.361033
Epoch 18
Validation prc-auc = 0.330396
Epoch 19
Loss = 1.2073e+01, PNorm = 42.6443, GNorm = 158.0619, lr_0 = 9.8045e-04
Validation prc-auc = 0.381113
Epoch 20
Validation prc-auc = 0.418612
Epoch 21
Validation prc-auc = 0.318180
Epoch 22
Validation prc-auc = 0.278378
Epoch 23
Validation prc-auc = 0.384776
Epoch 24
Loss = 9.2503e+00, PNorm = 42.7218, GNorm = 402.0917, lr_0 = 9.7207e-04
Validation prc-auc = 0.381227
Epoch 25
Validation prc-auc = 0.315218
Epoch 26
Validation prc-auc = 0.344468
Epoch 27
Validation prc-auc = 0.393144
Epoch 28
Validation prc-auc = 0.373852
Epoch 29
Loss = 1.7879e+01, PNorm = 42.7799, GNorm = 212.7194, lr_0 = 9.6376e-04
Validation prc-auc = 0.342179
Epoch 30
Validation prc-auc = 0.340039
Epoch 31
Validation prc-auc = 0.367299
Epoch 32
Validation prc-auc = 0.365043
Epoch 33
Validation prc-auc = 0.386807
Epoch 34
Loss = 3.2983e+00, PNorm = 42.8332, GNorm = 195.0229, lr_0 = 9.5552e-04
Validation prc-auc = 0.355382
Epoch 35
Validation prc-auc = 0.411064
Epoch 36
Validation prc-auc = 0.378200
Epoch 37
Validation prc-auc = 0.343777
Epoch 38
Validation prc-auc = 0.372154
Epoch 39
Loss = 2.5552e+00, PNorm = 42.8781, GNorm = 217.0779, lr_0 = 9.4735e-04
Validation prc-auc = 0.369814
Epoch 40
Validation prc-auc = 0.354079
Epoch 41
Validation prc-auc = 0.363840
Epoch 42
Validation prc-auc = 0.377881
Epoch 43
Validation prc-auc = 0.340846
Epoch 44
Loss = 2.6969e+00, PNorm = 42.9172, GNorm = 88.8781, lr_0 = 9.3925e-04
Validation prc-auc = 0.338686
Epoch 45
Validation prc-auc = 0.334180
Epoch 46
Validation prc-auc = 0.335190
Epoch 47
Validation prc-auc = 0.334132
Epoch 48
Validation prc-auc = 0.301720
Epoch 49
Loss = 1.4913e+00, PNorm = 42.9499, GNorm = 143.5995, lr_0 = 9.3122e-04
Validation prc-auc = 0.191734
Epoch 50
Validation prc-auc = 0.320400
Epoch 51
Validation prc-auc = 0.350385
Epoch 52
Validation prc-auc = 0.394442
Epoch 53
Validation prc-auc = 0.395182
Epoch 54
Loss = 2.9789e+00, PNorm = 42.9819, GNorm = 79.0670, lr_0 = 9.2326e-04
Validation prc-auc = 0.356557
Epoch 55
Validation prc-auc = 0.353623
Epoch 56
Validation prc-auc = 0.369108
Epoch 57
Validation prc-auc = 0.392271
Epoch 58
Validation prc-auc = 0.392997
Epoch 59
Loss = 1.0865e+00, PNorm = 43.0111, GNorm = 115.3490, lr_0 = 9.1537e-04
Validation prc-auc = 0.338862
Epoch 60
Validation prc-auc = 0.323660
Epoch 61
Validation prc-auc = 0.332037
Epoch 62
Validation prc-auc = 0.342124
Epoch 63
Validation prc-auc = 0.356111
Epoch 64
Loss = 1.7620e+00, PNorm = 43.0359, GNorm = 84.3826, lr_0 = 9.0754e-04
Validation prc-auc = 0.359549
Epoch 65
Validation prc-auc = 0.330034
Epoch 66
Validation prc-auc = 0.382784
Epoch 67
Validation prc-auc = 0.343664
Epoch 68
Validation prc-auc = 0.367551
Epoch 69
Loss = 2.0401e+00, PNorm = 43.0555, GNorm = 114.6504, lr_0 = 8.9978e-04
Validation prc-auc = 0.330509
Epoch 70
Validation prc-auc = 0.353099
Epoch 71
Validation prc-auc = 0.329821
Epoch 72
Validation prc-auc = 0.330294
Epoch 73
Validation prc-auc = 0.359430
Epoch 74
Loss = 1.4969e+00, PNorm = 43.0775, GNorm = 128.7982, lr_0 = 8.9209e-04
Validation prc-auc = 0.339266
Epoch 75
Validation prc-auc = 0.335818
Epoch 76
Validation prc-auc = 0.353085
Epoch 77
Validation prc-auc = 0.345195
Epoch 78
Validation prc-auc = 0.352189
Epoch 79
Loss = 2.0177e+00, PNorm = 43.0990, GNorm = 107.2321, lr_0 = 8.8447e-04
Validation prc-auc = 0.358316
Epoch 80
Validation prc-auc = 0.345086
Epoch 81
Validation prc-auc = 0.355183
Epoch 82
Validation prc-auc = 0.351458
Epoch 83
Validation prc-auc = 0.355807
Epoch 84
Loss = 7.2227e-01, PNorm = 43.1187, GNorm = 146.8187, lr_0 = 8.7691e-04
Validation prc-auc = 0.362540
Epoch 85
Validation prc-auc = 0.356331
Epoch 86
Validation prc-auc = 0.373814
Epoch 87
Validation prc-auc = 0.376958
Epoch 88
Validation prc-auc = 0.371730
Epoch 89
Loss = 1.7848e+00, PNorm = 43.1366, GNorm = 99.0815, lr_0 = 8.6941e-04
Validation prc-auc = 0.376660
Epoch 90
Validation prc-auc = 0.397515
Epoch 91
Validation prc-auc = 0.401361
Epoch 92
Validation prc-auc = 0.356287
Epoch 93
Validation prc-auc = 0.359221
Epoch 94
Loss = 9.6219e-01, PNorm = 43.1566, GNorm = 132.8688, lr_0 = 8.6198e-04
Validation prc-auc = 0.357974
Epoch 95
Validation prc-auc = 0.354556
Epoch 96
Validation prc-auc = 0.366882
Epoch 97
Validation prc-auc = 0.395508
Epoch 98
Validation prc-auc = 0.399549
Epoch 99
Loss = 1.1835e+00, PNorm = 43.1774, GNorm = 125.2079, lr_0 = 8.5461e-04
Validation prc-auc = 0.397542
Epoch 100
Validation prc-auc = 0.354199
Epoch 101
Validation prc-auc = 0.395151
Epoch 102
Validation prc-auc = 0.402435
Epoch 103
Validation prc-auc = 0.405714
Epoch 104
Loss = 1.3869e+00, PNorm = 43.1962, GNorm = 67.8122, lr_0 = 8.4730e-04
Validation prc-auc = 0.391160
Epoch 105
Validation prc-auc = 0.376192
Epoch 106
Validation prc-auc = 0.363965
Epoch 107
Validation prc-auc = 0.325033
Epoch 108
Validation prc-auc = 0.326505
Epoch 109
Loss = 1.5522e+00, PNorm = 43.2141, GNorm = 200.3990, lr_0 = 8.4006e-04
Validation prc-auc = 0.351897
Epoch 110
Validation prc-auc = 0.379732
Epoch 111
Validation prc-auc = 0.384769
Epoch 112
Validation prc-auc = 0.348972
Epoch 113
Validation prc-auc = 0.335128
Epoch 114
Loss = 1.7125e+00, PNorm = 43.2338, GNorm = 43.9282, lr_0 = 8.3288e-04
Validation prc-auc = 0.336112
Epoch 115
Validation prc-auc = 0.337000
Epoch 116
Validation prc-auc = 0.340351
Epoch 117
Validation prc-auc = 0.350693
Epoch 118
Validation prc-auc = 0.365734
Epoch 119
Loss = 1.5174e+00, PNorm = 43.2538, GNorm = 41.9529, lr_0 = 8.2576e-04
Validation prc-auc = 0.381461
Epoch 120
Validation prc-auc = 0.342737
Epoch 121
Validation prc-auc = 0.347959
Epoch 122
Validation prc-auc = 0.355227
Epoch 123
Validation prc-auc = 0.358794
Epoch 124
Loss = 4.2053e-01, PNorm = 43.2701, GNorm = 137.8167, lr_0 = 8.1870e-04
Validation prc-auc = 0.382166
Epoch 125
Validation prc-auc = 0.349111
Epoch 126
Validation prc-auc = 0.298267
Epoch 127
Validation prc-auc = 0.349310
Epoch 128
Validation prc-auc = 0.407070
Epoch 129
Loss = 2.2559e+00, PNorm = 43.2865, GNorm = 174.7819, lr_0 = 8.1170e-04
Validation prc-auc = 0.379962
Epoch 130
Validation prc-auc = 0.363210
Epoch 131
Validation prc-auc = 0.358526
Epoch 132
Validation prc-auc = 0.336371
Epoch 133
Validation prc-auc = 0.338900
Epoch 134
Loss = 1.2778e+00, PNorm = 43.3039, GNorm = 80.2220, lr_0 = 8.0476e-04
Validation prc-auc = 0.359035
Epoch 135
Validation prc-auc = 0.337870
Epoch 136
Validation prc-auc = 0.326264
Epoch 137
Validation prc-auc = 0.337302
Epoch 138
Validation prc-auc = 0.356358
Epoch 139
Loss = 3.3206e-01, PNorm = 43.3162, GNorm = 31.9254, lr_0 = 7.9788e-04
Validation prc-auc = 0.356943
Epoch 140
Validation prc-auc = 0.339771
Epoch 141
Validation prc-auc = 0.303704
Epoch 142
Validation prc-auc = 0.275174
Epoch 143
Validation prc-auc = 0.280009
Epoch 144
Loss = 1.1063e+00, PNorm = 43.3278, GNorm = 75.9024, lr_0 = 7.9106e-04
Validation prc-auc = 0.260507
Epoch 145
Validation prc-auc = 0.234581
Epoch 146
Validation prc-auc = 0.239275
Epoch 147
Validation prc-auc = 0.316719
Epoch 148
Validation prc-auc = 0.288847
Epoch 149
Loss = 3.9506e-01, PNorm = 43.3419, GNorm = 83.5724, lr_0 = 7.8430e-04
Validation prc-auc = 0.323869
Epoch 150
Validation prc-auc = 0.313383
Epoch 151
Validation prc-auc = 0.326471
Epoch 152
Validation prc-auc = 0.301519
Epoch 153
Validation prc-auc = 0.297407
Epoch 154
Loss = 1.9367e+00, PNorm = 43.3575, GNorm = 64.9184, lr_0 = 7.7759e-04
Validation prc-auc = 0.301681
Epoch 155
Validation prc-auc = 0.323059
Epoch 156
Validation prc-auc = 0.343589
Epoch 157
Validation prc-auc = 0.342697
Epoch 158
Validation prc-auc = 0.339884
Epoch 159
Loss = 5.8172e-01, PNorm = 43.3749, GNorm = 62.8176, lr_0 = 7.7095e-04
Validation prc-auc = 0.347100
Epoch 160
Validation prc-auc = 0.364762
Epoch 161
Validation prc-auc = 0.312434
Epoch 162
Validation prc-auc = 0.339371
Epoch 163
Validation prc-auc = 0.333970
Epoch 164
Loss = 2.1035e-01, PNorm = 43.3928, GNorm = 69.0959, lr_0 = 7.6436e-04
Validation prc-auc = 0.295186
Epoch 165
Validation prc-auc = 0.286953
Epoch 166
Validation prc-auc = 0.288757
Epoch 167
Validation prc-auc = 0.291130
Epoch 168
Validation prc-auc = 0.300016
Epoch 169
Loss = 5.5126e-01, PNorm = 43.4076, GNorm = 80.5679, lr_0 = 7.5782e-04
Validation prc-auc = 0.303012
Epoch 170
Validation prc-auc = 0.310440
Epoch 171
Validation prc-auc = 0.312292
Epoch 172
Validation prc-auc = 0.326235
Epoch 173
Validation prc-auc = 0.328185
Epoch 174
Loss = 7.4271e-02, PNorm = 43.4208, GNorm = 0.2067, lr_0 = 7.5134e-04
Validation prc-auc = 0.314464
Epoch 175
Validation prc-auc = 0.340133
Epoch 176
Validation prc-auc = 0.368285
Epoch 177
Validation prc-auc = 0.356572
Epoch 178
Validation prc-auc = 0.348062
Epoch 179
Loss = 2.3993e-01, PNorm = 43.4322, GNorm = 0.7884, lr_0 = 7.4492e-04
Validation prc-auc = 0.348998
Epoch 180
Validation prc-auc = 0.311689
Epoch 181
Validation prc-auc = 0.333451
Epoch 182
Validation prc-auc = 0.357116
Epoch 183
Validation prc-auc = 0.348336
Epoch 184
Loss = 9.8730e-01, PNorm = 43.4433, GNorm = 71.4246, lr_0 = 7.3855e-04
Validation prc-auc = 0.347123
Epoch 185
Validation prc-auc = 0.341511
Epoch 186
Validation prc-auc = 0.323639
Epoch 187
Validation prc-auc = 0.317975
Epoch 188
Validation prc-auc = 0.349589
Epoch 189
Loss = 6.2996e-01, PNorm = 43.4558, GNorm = 77.9831, lr_0 = 7.3224e-04
Validation prc-auc = 0.404938
Epoch 190
Validation prc-auc = 0.389848
Epoch 191
Validation prc-auc = 0.391059
Epoch 192
Validation prc-auc = 0.380136
Epoch 193
Validation prc-auc = 0.346104
Epoch 194
Loss = 7.0928e-01, PNorm = 43.4691, GNorm = 100.6023, lr_0 = 7.2598e-04
Validation prc-auc = 0.344969
Epoch 195
Validation prc-auc = 0.339324
Epoch 196
Validation prc-auc = 0.337184
Epoch 197
Validation prc-auc = 0.359202
Epoch 198
Validation prc-auc = 0.347648
Epoch 199
Loss = 1.0573e+00, PNorm = 43.4789, GNorm = 31.5377, lr_0 = 7.1977e-04
Validation prc-auc = 0.342501
Epoch 200
Validation prc-auc = 0.341783
Epoch 201
Validation prc-auc = 0.338201
Epoch 202
Validation prc-auc = 0.336385
Epoch 203
Validation prc-auc = 0.342417
Epoch 204
Loss = 3.2953e-01, PNorm = 43.4887, GNorm = 65.5611, lr_0 = 7.1362e-04
Validation prc-auc = 0.342772
Epoch 205
Validation prc-auc = 0.368056
Epoch 206
Validation prc-auc = 0.364535
Epoch 207
Validation prc-auc = 0.373313
Epoch 208
Validation prc-auc = 0.357163
Epoch 209
Loss = 1.2958e-01, PNorm = 43.5043, GNorm = 28.1590, lr_0 = 7.0752e-04
Validation prc-auc = 0.343657
Epoch 210
Validation prc-auc = 0.330221
Epoch 211
Validation prc-auc = 0.325427
Epoch 212
Validation prc-auc = 0.316956
Epoch 213
Validation prc-auc = 0.319161
Epoch 214
Loss = 5.6539e-01, PNorm = 43.5191, GNorm = 29.7280, lr_0 = 7.0147e-04
Validation prc-auc = 0.327063
Epoch 215
Validation prc-auc = 0.316089
Epoch 216
Validation prc-auc = 0.322457
Epoch 217
Validation prc-auc = 0.320848
Epoch 218
Validation prc-auc = 0.298515
Epoch 219
Loss = 3.1484e-01, PNorm = 43.5298, GNorm = 28.1467, lr_0 = 6.9548e-04
Validation prc-auc = 0.309495
Epoch 220
Validation prc-auc = 0.313156
Epoch 221
Validation prc-auc = 0.330033
Epoch 222
Validation prc-auc = 0.329397
Epoch 223
Validation prc-auc = 0.326833
Epoch 224
Loss = 6.5944e-01, PNorm = 43.5402, GNorm = 36.7240, lr_0 = 6.8953e-04
Validation prc-auc = 0.328317
Epoch 225
Validation prc-auc = 0.330177
Epoch 226
Validation prc-auc = 0.327123
Epoch 227
Validation prc-auc = 0.323331
Epoch 228
Validation prc-auc = 0.323504
Epoch 229
Loss = 3.3084e-01, PNorm = 43.5500, GNorm = 28.2327, lr_0 = 6.8364e-04
Validation prc-auc = 0.328186
Epoch 230
Validation prc-auc = 0.321145
Epoch 231
Validation prc-auc = 0.310999
Epoch 232
Validation prc-auc = 0.328370
Epoch 233
Validation prc-auc = 0.326329
Epoch 234
Loss = 1.8256e-01, PNorm = 43.5579, GNorm = 18.9642, lr_0 = 6.7779e-04
Validation prc-auc = 0.327727
Epoch 235
Validation prc-auc = 0.333376
Epoch 236
Validation prc-auc = 0.342796
Epoch 237
Validation prc-auc = 0.362871
Epoch 238
Validation prc-auc = 0.346430
Epoch 239
Loss = 2.7692e-01, PNorm = 43.5646, GNorm = 57.1181, lr_0 = 6.7200e-04
Validation prc-auc = 0.349370
Epoch 240
Validation prc-auc = 0.346328
Epoch 241
Validation prc-auc = 0.350542
Epoch 242
Validation prc-auc = 0.343817
Epoch 243
Validation prc-auc = 0.334520
Epoch 244
Loss = 4.2218e-01, PNorm = 43.5729, GNorm = 39.0013, lr_0 = 6.6625e-04
Validation prc-auc = 0.335309
Epoch 245
Validation prc-auc = 0.333889
Epoch 246
Validation prc-auc = 0.310762
Epoch 247
Validation prc-auc = 0.321075
Epoch 248
Validation prc-auc = 0.317266
Epoch 249
Loss = 4.9769e-01, PNorm = 43.5809, GNorm = 85.4203, lr_0 = 6.6056e-04
Validation prc-auc = 0.310401
Epoch 250
Validation prc-auc = 0.337123
Epoch 251
Validation prc-auc = 0.339634
Epoch 252
Validation prc-auc = 0.347135
Epoch 253
Validation prc-auc = 0.347899
Epoch 254
Loss = 6.6716e-01, PNorm = 43.5887, GNorm = 21.3324, lr_0 = 6.5491e-04
Validation prc-auc = 0.334518
Epoch 255
Validation prc-auc = 0.308931
Epoch 256
Validation prc-auc = 0.356677
Epoch 257
Validation prc-auc = 0.353706
Epoch 258
Validation prc-auc = 0.360212
Epoch 259
Loss = 3.8231e-01, PNorm = 43.5963, GNorm = 66.8368, lr_0 = 6.4931e-04
Validation prc-auc = 0.361857
Epoch 260
Validation prc-auc = 0.336309
Epoch 261
Validation prc-auc = 0.332979
Epoch 262
Validation prc-auc = 0.337336
Epoch 263
Validation prc-auc = 0.351996
Epoch 264
Loss = 5.1115e-02, PNorm = 43.6037, GNorm = 26.6170, lr_0 = 6.4376e-04
Validation prc-auc = 0.354331
Epoch 265
Validation prc-auc = 0.351357
Epoch 266
Validation prc-auc = 0.332649
Epoch 267
Validation prc-auc = 0.325657
Epoch 268
Validation prc-auc = 0.309701
Epoch 269
Loss = 1.1814e-01, PNorm = 43.6121, GNorm = 3.3741, lr_0 = 6.3826e-04
Validation prc-auc = 0.301360
Epoch 270
Validation prc-auc = 0.298669
Epoch 271
Validation prc-auc = 0.296830
Epoch 272
Validation prc-auc = 0.296692
Epoch 273
Validation prc-auc = 0.336992
Epoch 274
Loss = 5.9035e-02, PNorm = 43.6195, GNorm = 25.4748, lr_0 = 6.3280e-04
Validation prc-auc = 0.335995
Epoch 275
Validation prc-auc = 0.337651
Epoch 276
Validation prc-auc = 0.316479
Epoch 277
Validation prc-auc = 0.291039
Epoch 278
Validation prc-auc = 0.306062
Epoch 279
Loss = 1.0545e-01, PNorm = 43.6259, GNorm = 0.0455, lr_0 = 6.2739e-04
Validation prc-auc = 0.313603
Epoch 280
Validation prc-auc = 0.318294
Epoch 281
Validation prc-auc = 0.311026
Epoch 282
Validation prc-auc = 0.314276
Epoch 283
Validation prc-auc = 0.290062
Epoch 284
Loss = 5.5245e-02, PNorm = 43.6319, GNorm = 22.1450, lr_0 = 6.2203e-04
Validation prc-auc = 0.300312
Epoch 285
Validation prc-auc = 0.313278
Epoch 286
Validation prc-auc = 0.306871
Epoch 287
Validation prc-auc = 0.293913
Epoch 288
Validation prc-auc = 0.284372
Epoch 289
Loss = 6.4446e-02, PNorm = 43.6360, GNorm = 0.2691, lr_0 = 6.1671e-04
Validation prc-auc = 0.316378
Epoch 290
Validation prc-auc = 0.325748
Epoch 291
Validation prc-auc = 0.331764
Epoch 292
Validation prc-auc = 0.335646
Epoch 293
Validation prc-auc = 0.335781
Epoch 294
Loss = 5.7413e-01, PNorm = 43.6403, GNorm = 27.5190, lr_0 = 6.1144e-04
Validation prc-auc = 0.338795
Epoch 295
Validation prc-auc = 0.334643
Epoch 296
Validation prc-auc = 0.322094
Epoch 297
Validation prc-auc = 0.317223
Epoch 298
Validation prc-auc = 0.344039
Epoch 299
Loss = 8.9448e-02, PNorm = 43.6449, GNorm = 7.7107, lr_0 = 6.0621e-04
Validation prc-auc = 0.323221
Model 0 best validation prc-auc = 0.490132 on epoch 10
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.576389
Ensemble test prc-auc = 0.576389
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.437876
Epoch 1
Validation prc-auc = 0.432063
Epoch 2
Validation prc-auc = 0.548077
Epoch 3
Validation prc-auc = 0.445374
Epoch 4
Loss = 5.8413e+01, PNorm = 42.3278, GNorm = 1336.6369, lr_0 = 6.5000e-04
Validation prc-auc = 0.397138
Epoch 5
Validation prc-auc = 0.522086
Epoch 6
Validation prc-auc = 0.439053
Epoch 7
Validation prc-auc = 0.390343
Epoch 8
Validation prc-auc = 0.486855
Epoch 9
Loss = 4.0901e+01, PNorm = 42.4245, GNorm = 1013.1474, lr_0 = 9.9743e-04
Validation prc-auc = 0.523569
Epoch 10
Validation prc-auc = 0.373459
Epoch 11
Validation prc-auc = 0.360810
Epoch 12
Validation prc-auc = 0.372454
Epoch 13
Validation prc-auc = 0.390278
Epoch 14
Loss = 1.3347e+01, PNorm = 42.5483, GNorm = 242.4176, lr_0 = 9.8890e-04
Validation prc-auc = 0.353270
Epoch 15
Validation prc-auc = 0.323540
Epoch 16
Validation prc-auc = 0.265065
Epoch 17
Validation prc-auc = 0.330700
Epoch 18
Validation prc-auc = 0.287839
Epoch 19
Loss = 9.6097e+00, PNorm = 42.6436, GNorm = 407.7202, lr_0 = 9.8045e-04
Validation prc-auc = 0.286166
Epoch 20
Validation prc-auc = 0.341455
Epoch 21
Validation prc-auc = 0.302717
Epoch 22
Validation prc-auc = 0.310012
Epoch 23
Validation prc-auc = 0.336063
Epoch 24
Loss = 8.1074e+00, PNorm = 42.7103, GNorm = 271.0790, lr_0 = 9.7207e-04
Validation prc-auc = 0.299434
Epoch 25
Validation prc-auc = 0.298510
Epoch 26
Validation prc-auc = 0.298220
Epoch 27
Validation prc-auc = 0.249062
Epoch 28
Validation prc-auc = 0.377560
Epoch 29
Loss = 4.7203e+00, PNorm = 42.7614, GNorm = 302.0822, lr_0 = 9.6376e-04
Validation prc-auc = 0.317245
Epoch 30
Validation prc-auc = 0.346402
Epoch 31
Validation prc-auc = 0.361887
Epoch 32
Validation prc-auc = 0.345007
Epoch 33
Validation prc-auc = 0.345355
Epoch 34
Loss = 4.6143e+00, PNorm = 42.8043, GNorm = 346.9614, lr_0 = 9.5552e-04
Validation prc-auc = 0.329129
Epoch 35
Validation prc-auc = 0.344634
Epoch 36
Validation prc-auc = 0.344427
Epoch 37
Validation prc-auc = 0.359333
Epoch 38
Validation prc-auc = 0.337197
Epoch 39
Loss = 4.3435e+00, PNorm = 42.8402, GNorm = 253.9754, lr_0 = 9.4735e-04
Validation prc-auc = 0.343937
Epoch 40
Validation prc-auc = 0.342659
Epoch 41
Validation prc-auc = 0.360916
Epoch 42
Validation prc-auc = 0.276409
Epoch 43
Validation prc-auc = 0.302316
Epoch 44
Loss = 3.7840e+00, PNorm = 42.8691, GNorm = 131.0151, lr_0 = 9.3925e-04
Validation prc-auc = 0.283549
Epoch 45
Validation prc-auc = 0.281389
Epoch 46
Validation prc-auc = 0.348124
Epoch 47
Validation prc-auc = 0.353193
Epoch 48
Validation prc-auc = 0.334641
Epoch 49
Loss = 3.1106e+00, PNorm = 42.8962, GNorm = 203.1845, lr_0 = 9.3122e-04
Validation prc-auc = 0.328469
Epoch 50
Validation prc-auc = 0.360890
Epoch 51
Validation prc-auc = 0.348082
Epoch 52
Validation prc-auc = 0.309760
Epoch 53
Validation prc-auc = 0.320798
Epoch 54
Loss = 2.3912e+00, PNorm = 42.9258, GNorm = 156.0179, lr_0 = 9.2326e-04
Validation prc-auc = 0.297491
Epoch 55
Validation prc-auc = 0.303998
Epoch 56
Validation prc-auc = 0.317058
Epoch 57
Validation prc-auc = 0.323132
Epoch 58
Validation prc-auc = 0.329974
Epoch 59
Loss = 1.8140e+00, PNorm = 42.9530, GNorm = 94.2706, lr_0 = 9.1537e-04
Validation prc-auc = 0.346939
Epoch 60
Validation prc-auc = 0.358760
Epoch 61
Validation prc-auc = 0.318144
Epoch 62
Validation prc-auc = 0.313639
Epoch 63
Validation prc-auc = 0.313026
Epoch 64
Loss = 1.2297e+00, PNorm = 42.9806, GNorm = 141.6029, lr_0 = 9.0754e-04
Validation prc-auc = 0.343232
Epoch 65
Validation prc-auc = 0.288037
Epoch 66
Validation prc-auc = 0.298292
Epoch 67
Validation prc-auc = 0.281834
Epoch 68
Validation prc-auc = 0.310010
Epoch 69
Loss = 2.0057e+00, PNorm = 43.0062, GNorm = 39.1648, lr_0 = 8.9978e-04
Validation prc-auc = 0.309755
Epoch 70
Validation prc-auc = 0.318786
Epoch 71
Validation prc-auc = 0.318653
Epoch 72
Validation prc-auc = 0.345959
Epoch 73
Validation prc-auc = 0.305822
Epoch 74
Loss = 5.9201e-01, PNorm = 43.0287, GNorm = 99.3358, lr_0 = 8.9209e-04
Validation prc-auc = 0.313686
Epoch 75
Validation prc-auc = 0.306232
Epoch 76
Validation prc-auc = 0.295558
Epoch 77
Validation prc-auc = 0.297482
Epoch 78
Validation prc-auc = 0.280235
Epoch 79
Loss = 1.1480e+00, PNorm = 43.0461, GNorm = 76.3659, lr_0 = 8.8447e-04
Validation prc-auc = 0.295449
Epoch 80
Validation prc-auc = 0.288011
Epoch 81
Validation prc-auc = 0.299584
Epoch 82
Validation prc-auc = 0.304970
Epoch 83
Validation prc-auc = 0.315945
Epoch 84
Loss = 2.4965e+00, PNorm = 43.0611, GNorm = 211.1293, lr_0 = 8.7691e-04
Validation prc-auc = 0.324661
Epoch 85
Validation prc-auc = 0.345827
Epoch 86
Validation prc-auc = 0.391304
Epoch 87
Validation prc-auc = 0.389499
Epoch 88
Validation prc-auc = 0.332368
Epoch 89
Loss = 1.9647e+00, PNorm = 43.0769, GNorm = 119.6016, lr_0 = 8.6941e-04
Validation prc-auc = 0.315688
Epoch 90
Validation prc-auc = 0.323808
Epoch 91
Validation prc-auc = 0.338369
Epoch 92
Validation prc-auc = 0.346925
Epoch 93
Validation prc-auc = 0.360793
Epoch 94
Loss = 7.9187e-01, PNorm = 43.0955, GNorm = 92.9449, lr_0 = 8.6198e-04
Validation prc-auc = 0.321153
Epoch 95
Validation prc-auc = 0.282719
Epoch 96
Validation prc-auc = 0.353900
Epoch 97
Validation prc-auc = 0.391305
Epoch 98
Validation prc-auc = 0.397912
Epoch 99
Loss = 6.0837e-01, PNorm = 43.1128, GNorm = 0.3444, lr_0 = 8.5461e-04
Validation prc-auc = 0.363395
Epoch 100
Validation prc-auc = 0.348859
Epoch 101
Validation prc-auc = 0.342134
Epoch 102
Validation prc-auc = 0.333239
Epoch 103
Validation prc-auc = 0.334040
Epoch 104
Loss = 8.8341e-01, PNorm = 43.1296, GNorm = 100.8347, lr_0 = 8.4730e-04
Validation prc-auc = 0.344193
Epoch 105
Validation prc-auc = 0.368670
Epoch 106
Validation prc-auc = 0.404999
Epoch 107
Validation prc-auc = 0.398194
Epoch 108
Validation prc-auc = 0.389307
Epoch 109
Loss = 1.2158e+00, PNorm = 43.1450, GNorm = 64.4491, lr_0 = 8.4006e-04
Validation prc-auc = 0.385349
Epoch 110
Validation prc-auc = 0.359480
Epoch 111
Validation prc-auc = 0.373261
Epoch 112
Validation prc-auc = 0.362895
Epoch 113
Validation prc-auc = 0.341843
Epoch 114
Loss = 1.3594e+00, PNorm = 43.1627, GNorm = 77.7718, lr_0 = 8.3288e-04
Validation prc-auc = 0.348747
Epoch 115
Validation prc-auc = 0.342816
Epoch 116
Validation prc-auc = 0.343176
Epoch 117
Validation prc-auc = 0.337564
Epoch 118
Validation prc-auc = 0.357097
Epoch 119
Loss = 2.3076e+00, PNorm = 43.1803, GNorm = 59.7482, lr_0 = 8.2576e-04
Validation prc-auc = 0.355228
Epoch 120
Validation prc-auc = 0.369108
Epoch 121
Validation prc-auc = 0.366653
Epoch 122
Validation prc-auc = 0.382304
Epoch 123
Validation prc-auc = 0.357072
Epoch 124
Loss = 1.5567e+00, PNorm = 43.1978, GNorm = 56.2649, lr_0 = 8.1870e-04
Validation prc-auc = 0.352326
Epoch 125
Validation prc-auc = 0.344848
Epoch 126
Validation prc-auc = 0.344536
Epoch 127
Validation prc-auc = 0.351903
Epoch 128
Validation prc-auc = 0.341257
Epoch 129
Loss = 2.0728e+00, PNorm = 43.2138, GNorm = 101.4795, lr_0 = 8.1170e-04
Validation prc-auc = 0.356967
Epoch 130
Validation prc-auc = 0.354102
Epoch 131
Validation prc-auc = 0.368708
Epoch 132
Validation prc-auc = 0.354657
Epoch 133
Validation prc-auc = 0.363552
Epoch 134
Loss = 5.7821e-01, PNorm = 43.2280, GNorm = 73.7079, lr_0 = 8.0476e-04
Validation prc-auc = 0.365359
Epoch 135
Validation prc-auc = 0.355905
Epoch 136
Validation prc-auc = 0.346688
Epoch 137
Validation prc-auc = 0.349776
Epoch 138
Validation prc-auc = 0.376772
Epoch 139
Loss = 5.4962e-01, PNorm = 43.2421, GNorm = 28.9126, lr_0 = 7.9788e-04
Validation prc-auc = 0.345519
Epoch 140
Validation prc-auc = 0.322920
Epoch 141
Validation prc-auc = 0.325491
Epoch 142
Validation prc-auc = 0.346427
Epoch 143
Validation prc-auc = 0.344330
Epoch 144
Loss = 1.8685e+00, PNorm = 43.2559, GNorm = 46.9806, lr_0 = 7.9106e-04
Validation prc-auc = 0.309523
Epoch 145
Validation prc-auc = 0.291995
Epoch 146
Validation prc-auc = 0.300513
Epoch 147
Validation prc-auc = 0.304456
Epoch 148
Validation prc-auc = 0.307120
Epoch 149
Loss = 1.1132e+00, PNorm = 43.2718, GNorm = 131.3138, lr_0 = 7.8430e-04
Validation prc-auc = 0.265167
Epoch 150
Validation prc-auc = 0.295363
Epoch 151
Validation prc-auc = 0.328952
Epoch 152
Validation prc-auc = 0.307179
Epoch 153
Validation prc-auc = 0.310266
Epoch 154
Loss = 4.2305e-01, PNorm = 43.2858, GNorm = 82.2231, lr_0 = 7.7759e-04
Validation prc-auc = 0.325845
Epoch 155
Validation prc-auc = 0.317933
Epoch 156
Validation prc-auc = 0.333553
Epoch 157
Validation prc-auc = 0.356436
Epoch 158
Validation prc-auc = 0.340622
Epoch 159
Loss = 5.7023e-01, PNorm = 43.2998, GNorm = 36.7079, lr_0 = 7.7095e-04
Validation prc-auc = 0.343545
Epoch 160
Validation prc-auc = 0.405599
Epoch 161
Validation prc-auc = 0.372596
Epoch 162
Validation prc-auc = 0.318650
Epoch 163
Validation prc-auc = 0.275068
Epoch 164
Loss = 6.3366e-01, PNorm = 43.3115, GNorm = 72.6679, lr_0 = 7.6436e-04
Validation prc-auc = 0.295681
Epoch 165
Validation prc-auc = 0.377270
Epoch 166
Validation prc-auc = 0.382165
Epoch 167
Validation prc-auc = 0.388760
Epoch 168
Validation prc-auc = 0.368413
Epoch 169
Loss = 3.8511e-01, PNorm = 43.3229, GNorm = 54.2712, lr_0 = 7.5782e-04
Validation prc-auc = 0.336417
Epoch 170
Validation prc-auc = 0.279272
Epoch 171
Validation prc-auc = 0.274599
Epoch 172
Validation prc-auc = 0.337101
Epoch 173
Validation prc-auc = 0.335692
Epoch 174
Loss = 3.0297e-01, PNorm = 43.3343, GNorm = 54.0137, lr_0 = 7.5134e-04
Validation prc-auc = 0.337735
Epoch 175
Validation prc-auc = 0.334667
Epoch 176
Validation prc-auc = 0.311634
Epoch 177
Validation prc-auc = 0.313929
Epoch 178
Validation prc-auc = 0.325527
Epoch 179
Loss = 6.2030e-02, PNorm = 43.3434, GNorm = 40.8528, lr_0 = 7.4492e-04
Validation prc-auc = 0.329564
Epoch 180
Validation prc-auc = 0.336141
Epoch 181
Validation prc-auc = 0.363010
Epoch 182
Validation prc-auc = 0.380125
Epoch 183
Validation prc-auc = 0.377156
Epoch 184
Loss = 2.9509e-02, PNorm = 43.3508, GNorm = 13.9600, lr_0 = 7.3855e-04
Validation prc-auc = 0.412763
Epoch 185
Validation prc-auc = 0.400361
Epoch 186
Validation prc-auc = 0.352566
Epoch 187
Validation prc-auc = 0.369003
Epoch 188
Validation prc-auc = 0.368489
Epoch 189
Loss = 1.0128e+00, PNorm = 43.3608, GNorm = 108.8585, lr_0 = 7.3224e-04
Validation prc-auc = 0.387912
Epoch 190
Validation prc-auc = 0.403482
Epoch 191
Validation prc-auc = 0.402053
Epoch 192
Validation prc-auc = 0.393191
Epoch 193
Validation prc-auc = 0.362430
Epoch 194
Loss = 2.8721e-01, PNorm = 43.3728, GNorm = 64.2662, lr_0 = 7.2598e-04
Validation prc-auc = 0.355138
Epoch 195
Validation prc-auc = 0.370603
Epoch 196
Validation prc-auc = 0.350032
Epoch 197
Validation prc-auc = 0.349971
Epoch 198
Validation prc-auc = 0.357152
Epoch 199
Loss = 4.5238e-02, PNorm = 43.3833, GNorm = 23.9390, lr_0 = 7.1977e-04
Validation prc-auc = 0.373479
Epoch 200
Validation prc-auc = 0.384575
Epoch 201
Validation prc-auc = 0.379962
Epoch 202
Validation prc-auc = 0.336037
Epoch 203
Validation prc-auc = 0.323032
Epoch 204
Loss = 2.2112e-01, PNorm = 43.3942, GNorm = 43.0865, lr_0 = 7.1362e-04
Validation prc-auc = 0.316585
Epoch 205
Validation prc-auc = 0.322131
Epoch 206
Validation prc-auc = 0.321613
Epoch 207
Validation prc-auc = 0.333481
Epoch 208
Validation prc-auc = 0.336606
Epoch 209
Loss = 1.0074e+00, PNorm = 43.4073, GNorm = 83.6105, lr_0 = 7.0752e-04
Validation prc-auc = 0.311259
Epoch 210
Validation prc-auc = 0.298954
Epoch 211
Validation prc-auc = 0.317837
Epoch 212
Validation prc-auc = 0.316879
Epoch 213
Validation prc-auc = 0.307303
Epoch 214
Loss = 9.8105e-02, PNorm = 43.4209, GNorm = 2.1513, lr_0 = 7.0147e-04
Validation prc-auc = 0.328047
Epoch 215
Validation prc-auc = 0.327966
Epoch 216
Validation prc-auc = 0.332555
Epoch 217
Validation prc-auc = 0.344941
Epoch 218
Validation prc-auc = 0.341903
Epoch 219
Loss = 3.4016e-03, PNorm = 43.4321, GNorm = 2.6686, lr_0 = 6.9548e-04
Validation prc-auc = 0.343903
Epoch 220
Validation prc-auc = 0.335452
Epoch 221
Validation prc-auc = 0.341629
Epoch 222
Validation prc-auc = 0.346264
Epoch 223
Validation prc-auc = 0.363253
Epoch 224
Loss = 1.7826e-01, PNorm = 43.4411, GNorm = 27.6212, lr_0 = 6.8953e-04
Validation prc-auc = 0.353579
Epoch 225
Validation prc-auc = 0.374347
Epoch 226
Validation prc-auc = 0.369751
Epoch 227
Validation prc-auc = 0.363708
Epoch 228
Validation prc-auc = 0.350247
Epoch 229
Loss = 3.4996e-01, PNorm = 43.4492, GNorm = 66.1173, lr_0 = 6.8364e-04
Validation prc-auc = 0.377677
Epoch 230
Validation prc-auc = 0.398962
Epoch 231
Validation prc-auc = 0.398636
Epoch 232
Validation prc-auc = 0.406346
Epoch 233
Validation prc-auc = 0.397589
Epoch 234
Loss = 3.7447e-01, PNorm = 43.4574, GNorm = 26.8054, lr_0 = 6.7779e-04
Validation prc-auc = 0.385219
Epoch 235
Validation prc-auc = 0.392545
Epoch 236
Validation prc-auc = 0.390356
Epoch 237
Validation prc-auc = 0.387367
Epoch 238
Validation prc-auc = 0.365107
Epoch 239
Loss = 1.3647e-01, PNorm = 43.4659, GNorm = 13.2382, lr_0 = 6.7200e-04
Validation prc-auc = 0.362938
Epoch 240
Validation prc-auc = 0.373231
Epoch 241
Validation prc-auc = 0.376911
Epoch 242
Validation prc-auc = 0.382886
Epoch 243
Validation prc-auc = 0.381572
Epoch 244
Loss = 4.1450e-03, PNorm = 43.4748, GNorm = 2.5717, lr_0 = 6.6625e-04
Validation prc-auc = 0.362701
Epoch 245
Validation prc-auc = 0.353758
Epoch 246
Validation prc-auc = 0.339119
Epoch 247
Validation prc-auc = 0.337677
Epoch 248
Validation prc-auc = 0.347220
Epoch 249
Loss = 3.5692e-01, PNorm = 43.4815, GNorm = 26.5708, lr_0 = 6.6056e-04
Validation prc-auc = 0.342044
Epoch 250
Validation prc-auc = 0.339228
Epoch 251
Validation prc-auc = 0.342606
Epoch 252
Validation prc-auc = 0.336585
Epoch 253
Validation prc-auc = 0.342648
Epoch 254
Loss = 1.2367e-01, PNorm = 43.4902, GNorm = 23.1696, lr_0 = 6.5491e-04
Validation prc-auc = 0.359430
Epoch 255
Validation prc-auc = 0.346140
Epoch 256
Validation prc-auc = 0.360354
Epoch 257
Validation prc-auc = 0.385770
Epoch 258
Validation prc-auc = 0.382688
Epoch 259
Loss = 2.2251e-01, PNorm = 43.4985, GNorm = 54.4108, lr_0 = 6.4931e-04
Validation prc-auc = 0.382281
Epoch 260
Validation prc-auc = 0.386316
Epoch 261
Validation prc-auc = 0.366219
Epoch 262
Validation prc-auc = 0.362845
Epoch 263
Validation prc-auc = 0.365500
Epoch 264
Loss = 2.4858e-02, PNorm = 43.5064, GNorm = 16.3299, lr_0 = 6.4376e-04
Validation prc-auc = 0.390142
Epoch 265
Validation prc-auc = 0.389801
Epoch 266
Validation prc-auc = 0.394639
Epoch 267
Validation prc-auc = 0.411592
Epoch 268
Validation prc-auc = 0.409789
Epoch 269
Loss = 2.4437e-01, PNorm = 43.5132, GNorm = 28.2905, lr_0 = 6.3826e-04
Validation prc-auc = 0.406142
Epoch 270
Validation prc-auc = 0.412753
Epoch 271
Validation prc-auc = 0.384301
Epoch 272
Validation prc-auc = 0.389664
Epoch 273
Validation prc-auc = 0.392357
Epoch 274
Loss = 1.8004e-01, PNorm = 43.5208, GNorm = 17.3964, lr_0 = 6.3280e-04
Validation prc-auc = 0.399398
Epoch 275
Validation prc-auc = 0.398609
Epoch 276
Validation prc-auc = 0.395978
Epoch 277
Validation prc-auc = 0.427161
Epoch 278
Validation prc-auc = 0.413254
Epoch 279
Loss = 2.5022e-01, PNorm = 43.5283, GNorm = 39.8106, lr_0 = 6.2739e-04
Validation prc-auc = 0.405455
Epoch 280
Validation prc-auc = 0.371412
Epoch 281
Validation prc-auc = 0.360995
Epoch 282
Validation prc-auc = 0.351149
Epoch 283
Validation prc-auc = 0.326864
Epoch 284
Loss = 6.2488e-02, PNorm = 43.5360, GNorm = 32.1742, lr_0 = 6.2203e-04
Validation prc-auc = 0.323524
Epoch 285
Validation prc-auc = 0.323013
Epoch 286
Validation prc-auc = 0.321109
Epoch 287
Validation prc-auc = 0.321426
Epoch 288
Validation prc-auc = 0.329619
Epoch 289
Loss = 2.7302e-01, PNorm = 43.5423, GNorm = 38.1222, lr_0 = 6.1671e-04
Validation prc-auc = 0.392769
Epoch 290
Validation prc-auc = 0.360881
Epoch 291
Validation prc-auc = 0.367290
Epoch 292
Validation prc-auc = 0.362408
Epoch 293
Validation prc-auc = 0.358062
Epoch 294
Loss = 4.5457e-01, PNorm = 43.5507, GNorm = 0.0057, lr_0 = 6.1144e-04
Validation prc-auc = 0.337541
Epoch 295
Validation prc-auc = 0.330964
Epoch 296
Validation prc-auc = 0.325488
Epoch 297
Validation prc-auc = 0.316506
Epoch 298
Validation prc-auc = 0.315237
Epoch 299
Loss = 3.6367e-01, PNorm = 43.5586, GNorm = 40.4827, lr_0 = 6.0621e-04
Validation prc-auc = 0.317742
Model 0 best validation prc-auc = 0.548077 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.534375
Ensemble test prc-auc = 0.534375
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.548387
Epoch 1
Validation prc-auc = 0.393318
Epoch 2
Validation prc-auc = 0.520116
Epoch 3
Validation prc-auc = 0.353681
Epoch 4
Loss = 4.2839e+01, PNorm = 42.3285, GNorm = 1098.0928, lr_0 = 6.5000e-04
Validation prc-auc = 0.429709
Epoch 5
Validation prc-auc = 0.345350
Epoch 6
Validation prc-auc = 0.413490
Epoch 7
Validation prc-auc = 0.449864
Epoch 8
Validation prc-auc = 0.383692
Epoch 9
Loss = 2.0486e+01, PNorm = 42.4150, GNorm = 659.8628, lr_0 = 9.9743e-04
Validation prc-auc = 0.358997
Epoch 10
Validation prc-auc = 0.294918
Epoch 11
Validation prc-auc = 0.254481
Epoch 12
Validation prc-auc = 0.245763
Epoch 13
Validation prc-auc = 0.248162
Epoch 14
Loss = 1.5684e+01, PNorm = 42.5230, GNorm = 216.2363, lr_0 = 9.8890e-04
Validation prc-auc = 0.322782
Epoch 15
Validation prc-auc = 0.266223
Epoch 16
Validation prc-auc = 0.260499
Epoch 17
Validation prc-auc = 0.376169
Epoch 18
Validation prc-auc = 0.304697
Epoch 19
Loss = 9.4134e+00, PNorm = 42.6147, GNorm = 565.7222, lr_0 = 9.8045e-04
Validation prc-auc = 0.298375
Epoch 20
Validation prc-auc = 0.298952
Epoch 21
Validation prc-auc = 0.335509
Epoch 22
Validation prc-auc = 0.283752
Epoch 23
Validation prc-auc = 0.286837
Epoch 24
Loss = 4.6802e+00, PNorm = 42.6913, GNorm = 60.5364, lr_0 = 9.7207e-04
Validation prc-auc = 0.327876
Epoch 25
Validation prc-auc = 0.308763
Epoch 26
Validation prc-auc = 0.290798
Epoch 27
Validation prc-auc = 0.274294
Epoch 28
Validation prc-auc = 0.303001
Epoch 29
Loss = 1.0250e+01, PNorm = 42.7527, GNorm = 273.9680, lr_0 = 9.6376e-04
Validation prc-auc = 0.295447
Epoch 30
Validation prc-auc = 0.326088
Epoch 31
Validation prc-auc = 0.326235
Epoch 32
Validation prc-auc = 0.308661
Epoch 33
Validation prc-auc = 0.336519
Epoch 34
Loss = 5.6691e+00, PNorm = 42.8002, GNorm = 384.8503, lr_0 = 9.5552e-04
Validation prc-auc = 0.331359
Epoch 35
Validation prc-auc = 0.341995
Epoch 36
Validation prc-auc = 0.318842
Epoch 37
Validation prc-auc = 0.321237
Epoch 38
Validation prc-auc = 0.302492
Epoch 39
Loss = 7.0142e+00, PNorm = 42.8425, GNorm = 243.5975, lr_0 = 9.4735e-04
Validation prc-auc = 0.330375
Epoch 40
Validation prc-auc = 0.304431
Epoch 41
Validation prc-auc = 0.277589
Epoch 42
Validation prc-auc = 0.332803
Epoch 43
Validation prc-auc = 0.339389
Epoch 44
Loss = 4.9747e+00, PNorm = 42.8792, GNorm = 113.1283, lr_0 = 9.3925e-04
Validation prc-auc = 0.338460
Epoch 45
Validation prc-auc = 0.330281
Epoch 46
Validation prc-auc = 0.345820
Epoch 47
Validation prc-auc = 0.361617
Epoch 48
Validation prc-auc = 0.340013
Epoch 49
Loss = 6.8384e+00, PNorm = 42.9128, GNorm = 227.8250, lr_0 = 9.3122e-04
Validation prc-auc = 0.305009
Epoch 50
Validation prc-auc = 0.275055
Epoch 51
Validation prc-auc = 0.211234
Epoch 52
Validation prc-auc = 0.335803
Epoch 53
Validation prc-auc = 0.334192
Epoch 54
Loss = 3.2003e+00, PNorm = 42.9483, GNorm = 199.0594, lr_0 = 9.2326e-04
Validation prc-auc = 0.355393
Epoch 55
Validation prc-auc = 0.345093
Epoch 56
Validation prc-auc = 0.352841
Epoch 57
Validation prc-auc = 0.341813
Epoch 58
Validation prc-auc = 0.331983
Epoch 59
Loss = 8.5825e+00, PNorm = 42.9856, GNorm = 237.8038, lr_0 = 9.1537e-04
Validation prc-auc = 0.309633
Epoch 60
Validation prc-auc = 0.318933
Epoch 61
Validation prc-auc = 0.304050
Epoch 62
Validation prc-auc = 0.295890
Epoch 63
Validation prc-auc = 0.291381
Epoch 64
Loss = 3.6943e+00, PNorm = 43.0222, GNorm = 156.7150, lr_0 = 9.0754e-04
Validation prc-auc = 0.320433
Epoch 65
Validation prc-auc = 0.302038
Epoch 66
Validation prc-auc = 0.335532
Epoch 67
Validation prc-auc = 0.312863
Epoch 68
Validation prc-auc = 0.354649
Epoch 69
Loss = 3.2512e+00, PNorm = 43.0609, GNorm = 195.4149, lr_0 = 8.9978e-04
Validation prc-auc = 0.375609
Epoch 70
Validation prc-auc = 0.371206
Epoch 71
Validation prc-auc = 0.342064
Epoch 72
Validation prc-auc = 0.350384
Epoch 73
Validation prc-auc = 0.360739
Epoch 74
Loss = 1.1614e+00, PNorm = 43.0979, GNorm = 77.6144, lr_0 = 8.9209e-04
Validation prc-auc = 0.336536
Epoch 75
Validation prc-auc = 0.321782
Epoch 76
Validation prc-auc = 0.309062
Epoch 77
Validation prc-auc = 0.330362
Epoch 78
Validation prc-auc = 0.342887
Epoch 79
Loss = 1.8294e+00, PNorm = 43.1291, GNorm = 158.7060, lr_0 = 8.8447e-04
Validation prc-auc = 0.338175
Epoch 80
Validation prc-auc = 0.340115
Epoch 81
Validation prc-auc = 0.350513
Epoch 82
Validation prc-auc = 0.362111
Epoch 83
Validation prc-auc = 0.382941
Epoch 84
Loss = 1.9579e+00, PNorm = 43.1544, GNorm = 106.7377, lr_0 = 8.7691e-04
Validation prc-auc = 0.388482
Epoch 85
Validation prc-auc = 0.363163
Epoch 86
Validation prc-auc = 0.369824
Epoch 87
Validation prc-auc = 0.383579
Epoch 88
Validation prc-auc = 0.386710
Epoch 89
Loss = 5.6454e-01, PNorm = 43.1746, GNorm = 42.3470, lr_0 = 8.6941e-04
Validation prc-auc = 0.381794
Epoch 90
Validation prc-auc = 0.379205
Epoch 91
Validation prc-auc = 0.372038
Epoch 92
Validation prc-auc = 0.350025
Epoch 93
Validation prc-auc = 0.348703
Epoch 94
Loss = 6.5932e-01, PNorm = 43.1914, GNorm = 80.8513, lr_0 = 8.6198e-04
Validation prc-auc = 0.354766
Epoch 95
Validation prc-auc = 0.342223
Epoch 96
Validation prc-auc = 0.333861
Epoch 97
Validation prc-auc = 0.340386
Epoch 98
Validation prc-auc = 0.379154
Epoch 99
Loss = 5.7394e-01, PNorm = 43.2088, GNorm = 40.2262, lr_0 = 8.5461e-04
Validation prc-auc = 0.356791
Epoch 100
Validation prc-auc = 0.358975
Epoch 101
Validation prc-auc = 0.357743
Epoch 102
Validation prc-auc = 0.346788
Epoch 103
Validation prc-auc = 0.365021
Epoch 104
Loss = 1.1010e+00, PNorm = 43.2270, GNorm = 86.7625, lr_0 = 8.4730e-04
Validation prc-auc = 0.333754
Epoch 105
Validation prc-auc = 0.327358
Epoch 106
Validation prc-auc = 0.322303
Epoch 107
Validation prc-auc = 0.324340
Epoch 108
Validation prc-auc = 0.330677
Epoch 109
Loss = 1.2691e+00, PNorm = 43.2479, GNorm = 136.3461, lr_0 = 8.4006e-04
Validation prc-auc = 0.349610
Epoch 110
Validation prc-auc = 0.321878
Epoch 111
Validation prc-auc = 0.351028
Epoch 112
Validation prc-auc = 0.341920
Epoch 113
Validation prc-auc = 0.359912
Epoch 114
Loss = 1.9539e+00, PNorm = 43.2677, GNorm = 129.3518, lr_0 = 8.3288e-04
Validation prc-auc = 0.342598
Epoch 115
Validation prc-auc = 0.354883
Epoch 116
Validation prc-auc = 0.345729
Epoch 117
Validation prc-auc = 0.340770
Epoch 118
Validation prc-auc = 0.334689
Epoch 119
Loss = 3.6008e+00, PNorm = 43.2857, GNorm = 147.4528, lr_0 = 8.2576e-04
Validation prc-auc = 0.344648
Epoch 120
Validation prc-auc = 0.356533
Epoch 121
Validation prc-auc = 0.355816
Epoch 122
Validation prc-auc = 0.383305
Epoch 123
Validation prc-auc = 0.329499
Epoch 124
Loss = 9.7346e-01, PNorm = 43.3046, GNorm = 71.7272, lr_0 = 8.1870e-04
Validation prc-auc = 0.319891
Epoch 125
Validation prc-auc = 0.321831
Epoch 126
Validation prc-auc = 0.329589
Epoch 127
Validation prc-auc = 0.315371
Epoch 128
Validation prc-auc = 0.329027
Epoch 129
Loss = 1.5632e-01, PNorm = 43.3246, GNorm = 23.2141, lr_0 = 8.1170e-04
Validation prc-auc = 0.312755
Epoch 130
Validation prc-auc = 0.332873
Epoch 131
Validation prc-auc = 0.332422
Epoch 132
Validation prc-auc = 0.318126
Epoch 133
Validation prc-auc = 0.319556
Epoch 134
Loss = 1.4858e-01, PNorm = 43.3444, GNorm = 29.6723, lr_0 = 8.0476e-04
Validation prc-auc = 0.353035
Epoch 135
Validation prc-auc = 0.383008
Epoch 136
Validation prc-auc = 0.376955
Epoch 137
Validation prc-auc = 0.333402
Epoch 138
Validation prc-auc = 0.323961
Epoch 139
Loss = 1.3820e+00, PNorm = 43.3580, GNorm = 136.5246, lr_0 = 7.9788e-04
Validation prc-auc = 0.338503
Epoch 140
Validation prc-auc = 0.331310
Epoch 141
Validation prc-auc = 0.347821
Epoch 142
Validation prc-auc = 0.362770
Epoch 143
Validation prc-auc = 0.341466
Epoch 144
Loss = 1.2635e+00, PNorm = 43.3687, GNorm = 104.6664, lr_0 = 7.9106e-04
Validation prc-auc = 0.332230
Epoch 145
Validation prc-auc = 0.317978
Epoch 146
Validation prc-auc = 0.311607
Epoch 147
Validation prc-auc = 0.311429
Epoch 148
Validation prc-auc = 0.309944
Epoch 149
Loss = 1.0605e+00, PNorm = 43.3808, GNorm = 102.6485, lr_0 = 7.8430e-04
Validation prc-auc = 0.304396
Epoch 150
Validation prc-auc = 0.343046
Epoch 151
Validation prc-auc = 0.374877
Epoch 152
Validation prc-auc = 0.367278
Epoch 153
Validation prc-auc = 0.330300
Epoch 154
Loss = 8.0246e-01, PNorm = 43.3937, GNorm = 59.1839, lr_0 = 7.7759e-04
Validation prc-auc = 0.310350
Epoch 155
Validation prc-auc = 0.335359
Epoch 156
Validation prc-auc = 0.318839
Epoch 157
Validation prc-auc = 0.333017
Epoch 158
Validation prc-auc = 0.332329
Epoch 159
Loss = 1.0651e+00, PNorm = 43.4046, GNorm = 12.3749, lr_0 = 7.7095e-04
Validation prc-auc = 0.318279
Epoch 160
Validation prc-auc = 0.329479
Epoch 161
Validation prc-auc = 0.315009
Epoch 162
Validation prc-auc = 0.310554
Epoch 163
Validation prc-auc = 0.288061
Epoch 164
Loss = 3.3998e-01, PNorm = 43.4150, GNorm = 57.0389, lr_0 = 7.6436e-04
Validation prc-auc = 0.289876
Epoch 165
Validation prc-auc = 0.304946
Epoch 166
Validation prc-auc = 0.293830
Epoch 167
Validation prc-auc = 0.354529
Epoch 168
Validation prc-auc = 0.351939
Epoch 169
Loss = 2.8061e-01, PNorm = 43.4253, GNorm = 82.8403, lr_0 = 7.5782e-04
Validation prc-auc = 0.346625
Epoch 170
Validation prc-auc = 0.332874
Epoch 171
Validation prc-auc = 0.347500
Epoch 172
Validation prc-auc = 0.338609
Epoch 173
Validation prc-auc = 0.348353
Epoch 174
Loss = 3.0992e-01, PNorm = 43.4350, GNorm = 48.7381, lr_0 = 7.5134e-04
Validation prc-auc = 0.365343
Epoch 175
Validation prc-auc = 0.374018
Epoch 176
Validation prc-auc = 0.357622
Epoch 177
Validation prc-auc = 0.354646
Epoch 178
Validation prc-auc = 0.324571
Epoch 179
Loss = 1.0301e+00, PNorm = 43.4436, GNorm = 97.7266, lr_0 = 7.4492e-04
Validation prc-auc = 0.320824
Epoch 180
Validation prc-auc = 0.327430
Epoch 181
Validation prc-auc = 0.338883
Epoch 182
Validation prc-auc = 0.348821
Epoch 183
Validation prc-auc = 0.373305
Epoch 184
Loss = 4.7293e-01, PNorm = 43.4519, GNorm = 43.9733, lr_0 = 7.3855e-04
Validation prc-auc = 0.372207
Epoch 185
Validation prc-auc = 0.332277
Epoch 186
Validation prc-auc = 0.327710
Epoch 187
Validation prc-auc = 0.351935
Epoch 188
Validation prc-auc = 0.364200
Epoch 189
Loss = 7.6113e-01, PNorm = 43.4620, GNorm = 49.1640, lr_0 = 7.3224e-04
Validation prc-auc = 0.360412
Epoch 190
Validation prc-auc = 0.364061
Epoch 191
Validation prc-auc = 0.362410
Epoch 192
Validation prc-auc = 0.374201
Epoch 193
Validation prc-auc = 0.387176
Epoch 194
Loss = 1.2384e+00, PNorm = 43.4734, GNorm = 66.5668, lr_0 = 7.2598e-04
Validation prc-auc = 0.370330
Epoch 195
Validation prc-auc = 0.346632
Epoch 196
Validation prc-auc = 0.342671
Epoch 197
Validation prc-auc = 0.289456
Epoch 198
Validation prc-auc = 0.272298
Epoch 199
Loss = 5.5370e-01, PNorm = 43.4828, GNorm = 31.8474, lr_0 = 7.1977e-04
Validation prc-auc = 0.351411
Epoch 200
Validation prc-auc = 0.382661
Epoch 201
Validation prc-auc = 0.388300
Epoch 202
Validation prc-auc = 0.376521
Epoch 203
Validation prc-auc = 0.352956
Epoch 204
Loss = 1.2499e-01, PNorm = 43.4906, GNorm = 0.0008, lr_0 = 7.1362e-04
Validation prc-auc = 0.374273
Epoch 205
Validation prc-auc = 0.355143
Epoch 206
Validation prc-auc = 0.400002
Epoch 207
Validation prc-auc = 0.385107
Epoch 208
Validation prc-auc = 0.353823
Epoch 209
Loss = 1.5261e+00, PNorm = 43.4982, GNorm = 57.9957, lr_0 = 7.0752e-04
Validation prc-auc = 0.342468
Epoch 210
Validation prc-auc = 0.311600
Epoch 211
Validation prc-auc = 0.311978
Epoch 212
Validation prc-auc = 0.325119
Epoch 213
Validation prc-auc = 0.324041
Epoch 214
Loss = 3.6121e-01, PNorm = 43.5099, GNorm = 49.4728, lr_0 = 7.0147e-04
Validation prc-auc = 0.326875
Epoch 215
Validation prc-auc = 0.326449
Epoch 216
Validation prc-auc = 0.319820
Epoch 217
Validation prc-auc = 0.321200
Epoch 218
Validation prc-auc = 0.322428
Epoch 219
Loss = 2.7832e-01, PNorm = 43.5197, GNorm = 33.4137, lr_0 = 6.9548e-04
Validation prc-auc = 0.348901
Epoch 220
Validation prc-auc = 0.364558
Epoch 221
Validation prc-auc = 0.320863
Epoch 222
Validation prc-auc = 0.305471
Epoch 223
Validation prc-auc = 0.327339
Epoch 224
Loss = 1.3165e+00, PNorm = 43.5300, GNorm = 109.0186, lr_0 = 6.8953e-04
Validation prc-auc = 0.331010
Epoch 225
Validation prc-auc = 0.330319
Epoch 226
Validation prc-auc = 0.287057
Epoch 227
Validation prc-auc = 0.307957
Epoch 228
Validation prc-auc = 0.333125
Epoch 229
Loss = 2.7523e-01, PNorm = 43.5407, GNorm = 48.8295, lr_0 = 6.8364e-04
Validation prc-auc = 0.329440
Epoch 230
Validation prc-auc = 0.296673
Epoch 231
Validation prc-auc = 0.204587
Epoch 232
Validation prc-auc = 0.192501
Epoch 233
Validation prc-auc = 0.191534
Epoch 234
Loss = 4.3741e-01, PNorm = 43.5513, GNorm = 21.9957, lr_0 = 6.7779e-04
Validation prc-auc = 0.202047
Epoch 235
Validation prc-auc = 0.205444
Epoch 236
Validation prc-auc = 0.304212
Epoch 237
Validation prc-auc = 0.313803
Epoch 238
Validation prc-auc = 0.312610
Epoch 239
Loss = 3.7703e-01, PNorm = 43.5594, GNorm = 17.8331, lr_0 = 6.7200e-04
Validation prc-auc = 0.314444
Epoch 240
Validation prc-auc = 0.294834
Epoch 241
Validation prc-auc = 0.288755
Epoch 242
Validation prc-auc = 0.263213
Epoch 243
Validation prc-auc = 0.264468
Epoch 244
Loss = 3.5877e-01, PNorm = 43.5656, GNorm = 49.8190, lr_0 = 6.6625e-04
Validation prc-auc = 0.284057
Epoch 245
Validation prc-auc = 0.288527
Epoch 246
Validation prc-auc = 0.299253
Epoch 247
Validation prc-auc = 0.299844
Epoch 248
Validation prc-auc = 0.300947
Epoch 249
Loss = 2.1574e-01, PNorm = 43.5713, GNorm = 56.0682, lr_0 = 6.6056e-04
Validation prc-auc = 0.294512
Epoch 250
Validation prc-auc = 0.293863
Epoch 251
Validation prc-auc = 0.303630
Epoch 252
Validation prc-auc = 0.301458
Epoch 253
Validation prc-auc = 0.307099
Epoch 254
Loss = 2.1071e-02, PNorm = 43.5779, GNorm = 24.4469, lr_0 = 6.5491e-04
Validation prc-auc = 0.309587
Epoch 255
Validation prc-auc = 0.304018
Epoch 256
Validation prc-auc = 0.307360
Epoch 257
Validation prc-auc = 0.305572
Epoch 258
Validation prc-auc = 0.304465
Epoch 259
Loss = 3.7588e-01, PNorm = 43.5835, GNorm = 107.2756, lr_0 = 6.4931e-04
Validation prc-auc = 0.303480
Epoch 260
Validation prc-auc = 0.294098
Epoch 261
Validation prc-auc = 0.313735
Epoch 262
Validation prc-auc = 0.313551
Epoch 263
Validation prc-auc = 0.301307
Epoch 264
Loss = 6.2711e-01, PNorm = 43.5928, GNorm = 97.2717, lr_0 = 6.4376e-04
Validation prc-auc = 0.311071
Epoch 265
Validation prc-auc = 0.279688
Epoch 266
Validation prc-auc = 0.251691
Epoch 267
Validation prc-auc = 0.221102
Epoch 268
Validation prc-auc = 0.217495
Epoch 269
Loss = 3.4005e-01, PNorm = 43.6013, GNorm = 47.8359, lr_0 = 6.3826e-04
Validation prc-auc = 0.260380
Epoch 270
Validation prc-auc = 0.303251
Epoch 271
Validation prc-auc = 0.309415
Epoch 272
Validation prc-auc = 0.313285
Epoch 273
Validation prc-auc = 0.316429
Epoch 274
Loss = 5.6038e-02, PNorm = 43.6076, GNorm = 0.0117, lr_0 = 6.3280e-04
Validation prc-auc = 0.322435
Epoch 275
Validation prc-auc = 0.323747
Epoch 276
Validation prc-auc = 0.301625
Epoch 277
Validation prc-auc = 0.309839
Epoch 278
Validation prc-auc = 0.294770
Epoch 279
Loss = 1.9957e-01, PNorm = 43.6149, GNorm = 17.6969, lr_0 = 6.2739e-04
Validation prc-auc = 0.292864
Epoch 280
Validation prc-auc = 0.293411
Epoch 281
Validation prc-auc = 0.297067
Epoch 282
Validation prc-auc = 0.302988
Epoch 283
Validation prc-auc = 0.315789
Epoch 284
Loss = 5.2104e-01, PNorm = 43.6214, GNorm = 67.4299, lr_0 = 6.2203e-04
Validation prc-auc = 0.327581
Epoch 285
Validation prc-auc = 0.325982
Epoch 286
Validation prc-auc = 0.313978
Epoch 287
Validation prc-auc = 0.304637
Epoch 288
Validation prc-auc = 0.301403
Epoch 289
Loss = 3.3836e-02, PNorm = 43.6305, GNorm = 12.4240, lr_0 = 6.1671e-04
Validation prc-auc = 0.294540
Epoch 290
Validation prc-auc = 0.291266
Epoch 291
Validation prc-auc = 0.307410
Epoch 292
Validation prc-auc = 0.292534
Epoch 293
Validation prc-auc = 0.297936
Epoch 294
Loss = 8.6841e-04, PNorm = 43.6389, GNorm = 0.6232, lr_0 = 6.1144e-04
Validation prc-auc = 0.292962
Epoch 295
Validation prc-auc = 0.297423
Epoch 296
Validation prc-auc = 0.296801
Epoch 297
Validation prc-auc = 0.295545
Epoch 298
Validation prc-auc = 0.303208
Epoch 299
Loss = 7.3390e-01, PNorm = 43.6456, GNorm = 49.6281, lr_0 = 6.0621e-04
Validation prc-auc = 0.300637
Model 0 best validation prc-auc = 0.548387 on epoch 0
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.534375
Ensemble test prc-auc = 0.534375
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.425739
Epoch 1
Validation prc-auc = 0.472789
Epoch 2
Validation prc-auc = 0.465885
Epoch 3
Validation prc-auc = 0.453348
Epoch 4
Loss = 3.6898e+01, PNorm = 42.3275, GNorm = 780.6159, lr_0 = 6.5000e-04
Validation prc-auc = 0.414938
Epoch 5
Validation prc-auc = 0.395476
Epoch 6
Validation prc-auc = 0.340703
Epoch 7
Validation prc-auc = 0.520348
Epoch 8
Validation prc-auc = 0.356429
Epoch 9
Loss = 3.6832e+01, PNorm = 42.4180, GNorm = 928.8117, lr_0 = 9.9743e-04
Validation prc-auc = 0.396072
Epoch 10
Validation prc-auc = 0.459130
Epoch 11
Validation prc-auc = 0.334586
Epoch 12
Validation prc-auc = 0.302715
Epoch 13
Validation prc-auc = 0.416092
Epoch 14
Loss = 1.6246e+01, PNorm = 42.5406, GNorm = 332.7573, lr_0 = 9.8890e-04
Validation prc-auc = 0.319951
Epoch 15
Validation prc-auc = 0.299311
Epoch 16
Validation prc-auc = 0.370042
Epoch 17
Validation prc-auc = 0.346269
Epoch 18
Validation prc-auc = 0.295272
Epoch 19
Loss = 9.5964e+00, PNorm = 42.6410, GNorm = 190.7867, lr_0 = 9.8045e-04
Validation prc-auc = 0.339130
Epoch 20
Validation prc-auc = 0.375651
Epoch 21
Validation prc-auc = 0.303286
Epoch 22
Validation prc-auc = 0.348164
Epoch 23
Validation prc-auc = 0.316537
Epoch 24
Loss = 1.0264e+01, PNorm = 42.7122, GNorm = 410.1669, lr_0 = 9.7207e-04
Validation prc-auc = 0.328825
Epoch 25
Validation prc-auc = 0.365354
Epoch 26
Validation prc-auc = 0.385596
Epoch 27
Validation prc-auc = 0.247349
Epoch 28
Validation prc-auc = 0.265835
Epoch 29
Loss = 5.2725e+00, PNorm = 42.7710, GNorm = 281.0329, lr_0 = 9.6376e-04
Validation prc-auc = 0.265245
Epoch 30
Validation prc-auc = 0.259936
Epoch 31
Validation prc-auc = 0.289655
Epoch 32
Validation prc-auc = 0.276826
Epoch 33
Validation prc-auc = 0.294144
Epoch 34
Loss = 5.1726e+00, PNorm = 42.8172, GNorm = 350.4627, lr_0 = 9.5552e-04
Validation prc-auc = 0.292133
Epoch 35
Validation prc-auc = 0.323099
Epoch 36
Validation prc-auc = 0.306368
Epoch 37
Validation prc-auc = 0.242665
Epoch 38
Validation prc-auc = 0.253696
Epoch 39
Loss = 4.7742e+00, PNorm = 42.8575, GNorm = 231.2806, lr_0 = 9.4735e-04
Validation prc-auc = 0.280401
Epoch 40
Validation prc-auc = 0.328534
Epoch 41
Validation prc-auc = 0.267579
Epoch 42
Validation prc-auc = 0.289156
Epoch 43
Validation prc-auc = 0.289716
Epoch 44
Loss = 7.8254e+00, PNorm = 42.8962, GNorm = 168.4564, lr_0 = 9.3925e-04
Validation prc-auc = 0.317206
Epoch 45
Validation prc-auc = 0.271176
Epoch 46
Validation prc-auc = 0.244226
Epoch 47
Validation prc-auc = 0.299000
Epoch 48
Validation prc-auc = 0.333301
Epoch 49
Loss = 3.7227e+00, PNorm = 42.9379, GNorm = 296.3208, lr_0 = 9.3122e-04
Validation prc-auc = 0.349320
Epoch 50
Validation prc-auc = 0.308609
Epoch 51
Validation prc-auc = 0.297991
Epoch 52
Validation prc-auc = 0.348911
Epoch 53
Validation prc-auc = 0.324513
Epoch 54
Loss = 6.7767e+00, PNorm = 42.9770, GNorm = 247.7115, lr_0 = 9.2326e-04
Validation prc-auc = 0.319568
Epoch 55
Validation prc-auc = 0.356810
Epoch 56
Validation prc-auc = 0.306399
Epoch 57
Validation prc-auc = 0.263007
Epoch 58
Validation prc-auc = 0.329887
Epoch 59
Loss = 2.5623e+00, PNorm = 43.0134, GNorm = 154.0527, lr_0 = 9.1537e-04
Validation prc-auc = 0.281022
Epoch 60
Validation prc-auc = 0.336459
Epoch 61
Validation prc-auc = 0.328314
Epoch 62
Validation prc-auc = 0.321834
Epoch 63
Validation prc-auc = 0.346406
Epoch 64
Loss = 1.6333e+00, PNorm = 43.0428, GNorm = 75.8656, lr_0 = 9.0754e-04
Validation prc-auc = 0.343319
Epoch 65
Validation prc-auc = 0.355419
Epoch 66
Validation prc-auc = 0.290337
Epoch 67
Validation prc-auc = 0.291590
Epoch 68
Validation prc-auc = 0.278377
Epoch 69
Loss = 2.1544e+00, PNorm = 43.0715, GNorm = 136.7992, lr_0 = 8.9978e-04
Validation prc-auc = 0.273588
Epoch 70
Validation prc-auc = 0.327892
Epoch 71
Validation prc-auc = 0.294352
Epoch 72
Validation prc-auc = 0.272356
Epoch 73
Validation prc-auc = 0.272122
Epoch 74
Loss = 1.0525e+00, PNorm = 43.0955, GNorm = 111.5291, lr_0 = 8.9209e-04
Validation prc-auc = 0.258745
Epoch 75
Validation prc-auc = 0.288139
Epoch 76
Validation prc-auc = 0.286697
Epoch 77
Validation prc-auc = 0.300879
Epoch 78
Validation prc-auc = 0.303638
Epoch 79
Loss = 5.3605e-01, PNorm = 43.1186, GNorm = 42.7430, lr_0 = 8.8447e-04
Validation prc-auc = 0.302732
Epoch 80
Validation prc-auc = 0.301950
Epoch 81
Validation prc-auc = 0.272950
Epoch 82
Validation prc-auc = 0.265996
Epoch 83
Validation prc-auc = 0.272927
Epoch 84
Loss = 8.6701e-01, PNorm = 43.1420, GNorm = 130.6870, lr_0 = 8.7691e-04
Validation prc-auc = 0.281684
Epoch 85
Validation prc-auc = 0.268484
Epoch 86
Validation prc-auc = 0.298998
Epoch 87
Validation prc-auc = 0.271251
Epoch 88
Validation prc-auc = 0.286699
Epoch 89
Loss = 2.4785e+00, PNorm = 43.1621, GNorm = 97.4405, lr_0 = 8.6941e-04
Validation prc-auc = 0.305637
Epoch 90
Validation prc-auc = 0.304382
Epoch 91
Validation prc-auc = 0.297947
Epoch 92
Validation prc-auc = 0.302055
Epoch 93
Validation prc-auc = 0.310148
Epoch 94
Loss = 2.5476e+00, PNorm = 43.1823, GNorm = 106.6176, lr_0 = 8.6198e-04
Validation prc-auc = 0.294091
Epoch 95
Validation prc-auc = 0.307586
Epoch 96
Validation prc-auc = 0.305785
Epoch 97
Validation prc-auc = 0.312125
Epoch 98
Validation prc-auc = 0.294446
Epoch 99
Loss = 1.0830e+00, PNorm = 43.2025, GNorm = 97.7009, lr_0 = 8.5461e-04
Validation prc-auc = 0.316583
Epoch 100
Validation prc-auc = 0.308546
Epoch 101
Validation prc-auc = 0.311434
Epoch 102
Validation prc-auc = 0.323513
Epoch 103
Validation prc-auc = 0.321674
Epoch 104
Loss = 1.9924e+00, PNorm = 43.2266, GNorm = 115.4361, lr_0 = 8.4730e-04
Validation prc-auc = 0.278921
Epoch 105
Validation prc-auc = 0.275735
Epoch 106
Validation prc-auc = 0.287337
Epoch 107
Validation prc-auc = 0.260134
Epoch 108
Validation prc-auc = 0.269184
Epoch 109
Loss = 8.2165e-01, PNorm = 43.2506, GNorm = 107.3847, lr_0 = 8.4006e-04
Validation prc-auc = 0.274921
Epoch 110
Validation prc-auc = 0.308556
Epoch 111
Validation prc-auc = 0.342433
Epoch 112
Validation prc-auc = 0.346069
Epoch 113
Validation prc-auc = 0.351826
Epoch 114
Loss = 1.9047e+00, PNorm = 43.2682, GNorm = 114.6685, lr_0 = 8.3288e-04
Validation prc-auc = 0.326625
Epoch 115
Validation prc-auc = 0.353200
Epoch 116
Validation prc-auc = 0.382006
Epoch 117
Validation prc-auc = 0.380667
Epoch 118
Validation prc-auc = 0.330340
Epoch 119
Loss = 1.6067e+00, PNorm = 43.2837, GNorm = 137.3680, lr_0 = 8.2576e-04
Validation prc-auc = 0.335055
Epoch 120
Validation prc-auc = 0.349080
Epoch 121
Validation prc-auc = 0.339570
Epoch 122
Validation prc-auc = 0.325463
Epoch 123
Validation prc-auc = 0.214699
Epoch 124
Loss = 1.7360e+00, PNorm = 43.3000, GNorm = 155.6396, lr_0 = 8.1870e-04
Validation prc-auc = 0.205663
Epoch 125
Validation prc-auc = 0.277655
Epoch 126
Validation prc-auc = 0.295964
Epoch 127
Validation prc-auc = 0.314983
Epoch 128
Validation prc-auc = 0.338305
Epoch 129
Loss = 4.8719e-01, PNorm = 43.3158, GNorm = 76.5031, lr_0 = 8.1170e-04
Validation prc-auc = 0.350103
Epoch 130
Validation prc-auc = 0.347085
Epoch 131
Validation prc-auc = 0.363132
Epoch 132
Validation prc-auc = 0.363661
Epoch 133
Validation prc-auc = 0.367345
Epoch 134
Loss = 1.5046e-01, PNorm = 43.3309, GNorm = 31.3585, lr_0 = 8.0476e-04
Validation prc-auc = 0.368524
Epoch 135
Validation prc-auc = 0.370843
Epoch 136
Validation prc-auc = 0.366128
Epoch 137
Validation prc-auc = 0.346879
Epoch 138
Validation prc-auc = 0.346749
Epoch 139
Loss = 1.3416e-01, PNorm = 43.3436, GNorm = 30.9180, lr_0 = 7.9788e-04
Validation prc-auc = 0.351519
Epoch 140
Validation prc-auc = 0.363021
Epoch 141
Validation prc-auc = 0.371189
Epoch 142
Validation prc-auc = 0.380902
Epoch 143
Validation prc-auc = 0.407422
Epoch 144
Loss = 8.3118e-01, PNorm = 43.3560, GNorm = 73.2408, lr_0 = 7.9106e-04
Validation prc-auc = 0.376403
Epoch 145
Validation prc-auc = 0.378610
Epoch 146
Validation prc-auc = 0.374693
Epoch 147
Validation prc-auc = 0.368277
Epoch 148
Validation prc-auc = 0.372172
Epoch 149
Loss = 1.0992e+00, PNorm = 43.3653, GNorm = 107.2204, lr_0 = 7.8430e-04
Validation prc-auc = 0.376605
Epoch 150
Validation prc-auc = 0.399847
Epoch 151
Validation prc-auc = 0.405051
Epoch 152
Validation prc-auc = 0.408400
Epoch 153
Validation prc-auc = 0.421343
Epoch 154
Loss = 2.7757e-01, PNorm = 43.3738, GNorm = 2.5255, lr_0 = 7.7759e-04
Validation prc-auc = 0.403543
Epoch 155
Validation prc-auc = 0.396361
Epoch 156
Validation prc-auc = 0.391392
Epoch 157
Validation prc-auc = 0.358866
Epoch 158
Validation prc-auc = 0.344066
Epoch 159
Loss = 2.6193e-01, PNorm = 43.3838, GNorm = 28.6863, lr_0 = 7.7095e-04
Validation prc-auc = 0.336720
Epoch 160
Validation prc-auc = 0.350065
Epoch 161
Validation prc-auc = 0.343312
Epoch 162
Validation prc-auc = 0.330679
Epoch 163
Validation prc-auc = 0.316670
Epoch 164
Loss = 1.1353e+00, PNorm = 43.3932, GNorm = 55.1388, lr_0 = 7.6436e-04
Validation prc-auc = 0.339241
Epoch 165
Validation prc-auc = 0.358508
Epoch 166
Validation prc-auc = 0.374119
Epoch 167
Validation prc-auc = 0.383921
Epoch 168
Validation prc-auc = 0.372037
Epoch 169
Loss = 6.1348e-02, PNorm = 43.4066, GNorm = 0.8380, lr_0 = 7.5782e-04
Validation prc-auc = 0.375046
Epoch 170
Validation prc-auc = 0.371689
Epoch 171
Validation prc-auc = 0.378085
Epoch 172
Validation prc-auc = 0.358373
Epoch 173
Validation prc-auc = 0.367295
Epoch 174
Loss = 1.2844e+00, PNorm = 43.4231, GNorm = 76.8305, lr_0 = 7.5134e-04
Validation prc-auc = 0.333588
Epoch 175
Validation prc-auc = 0.365867
Epoch 176
Validation prc-auc = 0.369654
Epoch 177
Validation prc-auc = 0.379634
Epoch 178
Validation prc-auc = 0.378157
Epoch 179
Loss = 2.1364e-01, PNorm = 43.4395, GNorm = 0.0023, lr_0 = 7.4492e-04
Validation prc-auc = 0.364982
Epoch 180
Validation prc-auc = 0.362585
Epoch 181
Validation prc-auc = 0.371003
Epoch 182
Validation prc-auc = 0.371698
Epoch 183
Validation prc-auc = 0.351604
Epoch 184
Loss = 1.0731e-01, PNorm = 43.4540, GNorm = 14.1086, lr_0 = 7.3855e-04
Validation prc-auc = 0.340276
Epoch 185
Validation prc-auc = 0.347818
Epoch 186
Validation prc-auc = 0.377198
Epoch 187
Validation prc-auc = 0.384372
Epoch 188
Validation prc-auc = 0.347231
Epoch 189
Loss = 3.1101e-01, PNorm = 43.4694, GNorm = 32.7825, lr_0 = 7.3224e-04
Validation prc-auc = 0.326687
Epoch 190
Validation prc-auc = 0.330172
Epoch 191
Validation prc-auc = 0.312662
Epoch 192
Validation prc-auc = 0.335305
Epoch 193
Validation prc-auc = 0.324658
Epoch 194
Loss = 9.9837e-01, PNorm = 43.4832, GNorm = 80.4079, lr_0 = 7.2598e-04
Validation prc-auc = 0.315889
Epoch 195
Validation prc-auc = 0.332660
Epoch 196
Validation prc-auc = 0.334395
Epoch 197
Validation prc-auc = 0.317312
Epoch 198
Validation prc-auc = 0.308087
Epoch 199
Loss = 2.2068e-02, PNorm = 43.4958, GNorm = 1.4628, lr_0 = 7.1977e-04
Validation prc-auc = 0.305781
Epoch 200
Validation prc-auc = 0.301326
Epoch 201
Validation prc-auc = 0.304820
Epoch 202
Validation prc-auc = 0.313494
Epoch 203
Validation prc-auc = 0.313582
Epoch 204
Loss = 3.0944e-01, PNorm = 43.5052, GNorm = 43.5044, lr_0 = 7.1362e-04
Validation prc-auc = 0.316167
Epoch 205
Validation prc-auc = 0.311298
Epoch 206
Validation prc-auc = 0.301799
Epoch 207
Validation prc-auc = 0.341560
Epoch 208
Validation prc-auc = 0.334365
Epoch 209
Loss = 9.8772e-01, PNorm = 43.5153, GNorm = 104.1367, lr_0 = 7.0752e-04
Validation prc-auc = 0.336103
Epoch 210
Validation prc-auc = 0.320366
Epoch 211
Validation prc-auc = 0.395803
Epoch 212
Validation prc-auc = 0.390774
Epoch 213
Validation prc-auc = 0.385913
Epoch 214
Loss = 2.0352e-01, PNorm = 43.5270, GNorm = 11.4657, lr_0 = 7.0147e-04
Validation prc-auc = 0.340249
Epoch 215
Validation prc-auc = 0.327119
Epoch 216
Validation prc-auc = 0.298667
Epoch 217
Validation prc-auc = 0.231036
Epoch 218
Validation prc-auc = 0.218194
Epoch 219
Loss = 5.5956e-01, PNorm = 43.5366, GNorm = 35.2874, lr_0 = 6.9548e-04
Validation prc-auc = 0.217185
Epoch 220
Validation prc-auc = 0.335648
Epoch 221
Validation prc-auc = 0.363873
Epoch 222
Validation prc-auc = 0.384715
Epoch 223
Validation prc-auc = 0.394697
Epoch 224
Loss = 1.0597e+00, PNorm = 43.5422, GNorm = 100.8472, lr_0 = 6.8953e-04
Validation prc-auc = 0.369696
Epoch 225
Validation prc-auc = 0.344863
Epoch 226
Validation prc-auc = 0.341186
Epoch 227
Validation prc-auc = 0.331514
Epoch 228
Validation prc-auc = 0.317973
Epoch 229
Loss = 5.0297e-01, PNorm = 43.5500, GNorm = 1.4230, lr_0 = 6.8364e-04
Validation prc-auc = 0.322443
Epoch 230
Validation prc-auc = 0.321729
Epoch 231
Validation prc-auc = 0.329245
Epoch 232
Validation prc-auc = 0.328060
Epoch 233
Validation prc-auc = 0.327073
Epoch 234
Loss = 1.0693e-01, PNorm = 43.5571, GNorm = 22.0984, lr_0 = 6.7779e-04
Validation prc-auc = 0.323967
Epoch 235
Validation prc-auc = 0.315560
Epoch 236
Validation prc-auc = 0.316189
Epoch 237
Validation prc-auc = 0.348569
Epoch 238
Validation prc-auc = 0.352714
Epoch 239
Loss = 2.6190e-01, PNorm = 43.5647, GNorm = 8.6997, lr_0 = 6.7200e-04
Validation prc-auc = 0.361184
Epoch 240
Validation prc-auc = 0.359919
Epoch 241
Validation prc-auc = 0.366293
Epoch 242
Validation prc-auc = 0.366703
Epoch 243
Validation prc-auc = 0.383164
Epoch 244
Loss = 4.0108e-01, PNorm = 43.5716, GNorm = 58.8332, lr_0 = 6.6625e-04
Validation prc-auc = 0.338486
Epoch 245
Validation prc-auc = 0.347438
Epoch 246
Validation prc-auc = 0.344277
Epoch 247
Validation prc-auc = 0.329259
Epoch 248
Validation prc-auc = 0.326826
Epoch 249
Loss = 1.5234e-01, PNorm = 43.5812, GNorm = 1.3734, lr_0 = 6.6056e-04
Validation prc-auc = 0.283485
Epoch 250
Validation prc-auc = 0.318914
Epoch 251
Validation prc-auc = 0.329924
Epoch 252
Validation prc-auc = 0.335876
Epoch 253
Validation prc-auc = 0.325124
Epoch 254
Loss = 1.6120e-01, PNorm = 43.5893, GNorm = 47.1536, lr_0 = 6.5491e-04
Validation prc-auc = 0.309791
Epoch 255
Validation prc-auc = 0.302539
Epoch 256
Validation prc-auc = 0.295975
Epoch 257
Validation prc-auc = 0.309845
Epoch 258
Validation prc-auc = 0.310729
Epoch 259
Loss = 2.6745e-01, PNorm = 43.5957, GNorm = 30.6055, lr_0 = 6.4931e-04
Validation prc-auc = 0.306123
Epoch 260
Validation prc-auc = 0.305604
Epoch 261
Validation prc-auc = 0.306984
Epoch 262
Validation prc-auc = 0.308405
Epoch 263
Validation prc-auc = 0.301356
Epoch 264
Loss = 2.3944e-01, PNorm = 43.6028, GNorm = 22.3977, lr_0 = 6.4376e-04
Validation prc-auc = 0.338514
Epoch 265
Validation prc-auc = 0.367987
Epoch 266
Validation prc-auc = 0.339831
Epoch 267
Validation prc-auc = 0.332100
Epoch 268
Validation prc-auc = 0.332613
Epoch 269
Loss = 8.8975e-01, PNorm = 43.6110, GNorm = 66.5227, lr_0 = 6.3826e-04
Validation prc-auc = 0.331569
Epoch 270
Validation prc-auc = 0.330405
Epoch 271
Validation prc-auc = 0.300747
Epoch 272
Validation prc-auc = 0.320949
Epoch 273
Validation prc-auc = 0.328787
Epoch 274
Loss = 1.9399e-01, PNorm = 43.6188, GNorm = 64.2856, lr_0 = 6.3280e-04
Validation prc-auc = 0.341767
Epoch 275
Validation prc-auc = 0.331884
Epoch 276
Validation prc-auc = 0.333194
Epoch 277
Validation prc-auc = 0.306281
Epoch 278
Validation prc-auc = 0.305134
Epoch 279
Loss = 1.7559e-02, PNorm = 43.6262, GNorm = 19.7580, lr_0 = 6.2739e-04
Validation prc-auc = 0.288953
Epoch 280
Validation prc-auc = 0.276210
Epoch 281
Validation prc-auc = 0.274605
Epoch 282
Validation prc-auc = 0.286652
Epoch 283
Validation prc-auc = 0.289349
Epoch 284
Loss = 2.5312e-02, PNorm = 43.6333, GNorm = 0.0009, lr_0 = 6.2203e-04
Validation prc-auc = 0.337673
Epoch 285
Validation prc-auc = 0.336955
Epoch 286
Validation prc-auc = 0.339860
Epoch 287
Validation prc-auc = 0.339010
Epoch 288
Validation prc-auc = 0.339465
Epoch 289
Loss = 1.5233e-01, PNorm = 43.6407, GNorm = 0.2872, lr_0 = 6.1671e-04
Validation prc-auc = 0.337625
Epoch 290
Validation prc-auc = 0.336980
Epoch 291
Validation prc-auc = 0.321656
Epoch 292
Validation prc-auc = 0.320021
Epoch 293
Validation prc-auc = 0.323413
Epoch 294
Loss = 8.4826e-01, PNorm = 43.6471, GNorm = 1.5363, lr_0 = 6.1144e-04
Validation prc-auc = 0.324025
Epoch 295
Validation prc-auc = 0.323856
Epoch 296
Validation prc-auc = 0.312927
Epoch 297
Validation prc-auc = 0.312580
Epoch 298
Validation prc-auc = 0.323672
Epoch 299
Loss = 1.0945e-01, PNorm = 43.6544, GNorm = 56.0927, lr_0 = 6.0621e-04
Validation prc-auc = 0.338584
Model 0 best validation prc-auc = 0.520348 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.540741
Ensemble test prc-auc = 0.540741
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.391199
Epoch 1
Validation prc-auc = 0.438934
Epoch 2
Validation prc-auc = 0.494283
Epoch 3
Validation prc-auc = 0.407881
Epoch 4
Loss = 4.1868e+01, PNorm = 42.3273, GNorm = 1396.1653, lr_0 = 6.5000e-04
Validation prc-auc = 0.427247
Epoch 5
Validation prc-auc = 0.406011
Epoch 6
Validation prc-auc = 0.396822
Epoch 7
Validation prc-auc = 0.499307
Epoch 8
Validation prc-auc = 0.327653
Epoch 9
Loss = 2.2829e+01, PNorm = 42.4146, GNorm = 774.8814, lr_0 = 9.9743e-04
Validation prc-auc = 0.342714
Epoch 10
Validation prc-auc = 0.378501
Epoch 11
Validation prc-auc = 0.295752
Epoch 12
Validation prc-auc = 0.400850
Epoch 13
Validation prc-auc = 0.276913
Epoch 14
Loss = 2.1960e+01, PNorm = 42.5315, GNorm = 838.8490, lr_0 = 9.8890e-04
Validation prc-auc = 0.296356
Epoch 15
Validation prc-auc = 0.342199
Epoch 16
Validation prc-auc = 0.464701
Epoch 17
Validation prc-auc = 0.277397
Epoch 18
Validation prc-auc = 0.337123
Epoch 19
Loss = 1.4026e+01, PNorm = 42.6287, GNorm = 373.0688, lr_0 = 9.8045e-04
Validation prc-auc = 0.451055
Epoch 20
Validation prc-auc = 0.278372
Epoch 21
Validation prc-auc = 0.271489
Epoch 22
Validation prc-auc = 0.434705
Epoch 23
Validation prc-auc = 0.277518
Epoch 24
Loss = 8.4405e+00, PNorm = 42.7078, GNorm = 482.2595, lr_0 = 9.7207e-04
Validation prc-auc = 0.278373
Epoch 25
Validation prc-auc = 0.332665
Epoch 26
Validation prc-auc = 0.407964
Epoch 27
Validation prc-auc = 0.319599
Epoch 28
Validation prc-auc = 0.314754
Epoch 29
Loss = 1.4002e+01, PNorm = 42.7733, GNorm = 431.0068, lr_0 = 9.6376e-04
Validation prc-auc = 0.339747
Epoch 30
Validation prc-auc = 0.466508
Epoch 31
Validation prc-auc = 0.298147
Epoch 32
Validation prc-auc = 0.299181
Epoch 33
Validation prc-auc = 0.309141
Epoch 34
Loss = 8.5103e+00, PNorm = 42.8303, GNorm = 545.1710, lr_0 = 9.5552e-04
Validation prc-auc = 0.398572
Epoch 35
Validation prc-auc = 0.346478
Epoch 36
Validation prc-auc = 0.315182
Epoch 37
Validation prc-auc = 0.342272
Epoch 38
Validation prc-auc = 0.335542
Epoch 39
Loss = 7.1935e+00, PNorm = 42.8847, GNorm = 549.1633, lr_0 = 9.4735e-04
Validation prc-auc = 0.336384
Epoch 40
Validation prc-auc = 0.334076
Epoch 41
Validation prc-auc = 0.356568
Epoch 42
Validation prc-auc = 0.348513
Epoch 43
Validation prc-auc = 0.348245
Epoch 44
Loss = 3.5014e+00, PNorm = 42.9291, GNorm = 122.4908, lr_0 = 9.3925e-04
Validation prc-auc = 0.372123
Epoch 45
Validation prc-auc = 0.338414
Epoch 46
Validation prc-auc = 0.363205
Epoch 47
Validation prc-auc = 0.395151
Epoch 48
Validation prc-auc = 0.384798
Epoch 49
Loss = 4.1011e+00, PNorm = 42.9630, GNorm = 116.8111, lr_0 = 9.3122e-04
Validation prc-auc = 0.395639
Epoch 50
Validation prc-auc = 0.374290
Epoch 51
Validation prc-auc = 0.359656
Epoch 52
Validation prc-auc = 0.348492
Epoch 53
Validation prc-auc = 0.354532
Epoch 54
Loss = 4.0404e+00, PNorm = 42.9948, GNorm = 525.0272, lr_0 = 9.2326e-04
Validation prc-auc = 0.361605
Epoch 55
Validation prc-auc = 0.264663
Epoch 56
Validation prc-auc = 0.133333
Epoch 57
Validation prc-auc = 0.333364
Epoch 58
Validation prc-auc = 0.398160
Epoch 59
Loss = 9.5259e+00, PNorm = 43.0298, GNorm = 436.3304, lr_0 = 9.1537e-04
Validation prc-auc = 0.374787
Epoch 60
Validation prc-auc = 0.406471
Epoch 61
Validation prc-auc = 0.347557
Epoch 62
Validation prc-auc = 0.358324
Epoch 63
Validation prc-auc = 0.356223
Epoch 64
Loss = 6.7255e+00, PNorm = 43.0806, GNorm = 284.9298, lr_0 = 9.0754e-04
Validation prc-auc = 0.322350
Epoch 65
Validation prc-auc = 0.330847
Epoch 66
Validation prc-auc = 0.329325
Epoch 67
Validation prc-auc = 0.331238
Epoch 68
Validation prc-auc = 0.346285
Epoch 69
Loss = 5.5622e+00, PNorm = 43.1266, GNorm = 203.0761, lr_0 = 8.9978e-04
Validation prc-auc = 0.330198
Epoch 70
Validation prc-auc = 0.295698
Epoch 71
Validation prc-auc = 0.294068
Epoch 72
Validation prc-auc = 0.305891
Epoch 73
Validation prc-auc = 0.295986
Epoch 74
Loss = 2.2607e+00, PNorm = 43.1603, GNorm = 145.6954, lr_0 = 8.9209e-04
Validation prc-auc = 0.294343
Epoch 75
Validation prc-auc = 0.304540
Epoch 76
Validation prc-auc = 0.340046
Epoch 77
Validation prc-auc = 0.318174
Epoch 78
Validation prc-auc = 0.347123
Epoch 79
Loss = 1.0637e+00, PNorm = 43.1844, GNorm = 42.3144, lr_0 = 8.8447e-04
Validation prc-auc = 0.366900
Epoch 80
Validation prc-auc = 0.334838
Epoch 81
Validation prc-auc = 0.337518
Epoch 82
Validation prc-auc = 0.306960
Epoch 83
Validation prc-auc = 0.295518
Epoch 84
Loss = 3.5779e-02, PNorm = 43.2050, GNorm = 13.3578, lr_0 = 8.7691e-04
Validation prc-auc = 0.292933
Epoch 85
Validation prc-auc = 0.355108
Epoch 86
Validation prc-auc = 0.353018
Epoch 87
Validation prc-auc = 0.318086
Epoch 88
Validation prc-auc = 0.295443
Epoch 89
Loss = 6.4441e-01, PNorm = 43.2224, GNorm = 54.8709, lr_0 = 8.6941e-04
Validation prc-auc = 0.304595
Epoch 90
Validation prc-auc = 0.313812
Epoch 91
Validation prc-auc = 0.305899
Epoch 92
Validation prc-auc = 0.311017
Epoch 93
Validation prc-auc = 0.312263
Epoch 94
Loss = 5.2811e-01, PNorm = 43.2350, GNorm = 21.5515, lr_0 = 8.6198e-04
Validation prc-auc = 0.304397
Epoch 95
Validation prc-auc = 0.302334
Epoch 96
Validation prc-auc = 0.324879
Epoch 97
Validation prc-auc = 0.350431
Epoch 98
Validation prc-auc = 0.299510
Epoch 99
Loss = 6.7257e-01, PNorm = 43.2452, GNorm = 67.7747, lr_0 = 8.5461e-04
Validation prc-auc = 0.283891
Epoch 100
Validation prc-auc = 0.283072
Epoch 101
Validation prc-auc = 0.289720
Epoch 102
Validation prc-auc = 0.282620
Epoch 103
Validation prc-auc = 0.290097
Epoch 104
Loss = 6.1010e-01, PNorm = 43.2555, GNorm = 0.0067, lr_0 = 8.4730e-04
Validation prc-auc = 0.305823
Epoch 105
Validation prc-auc = 0.303470
Epoch 106
Validation prc-auc = 0.299654
Epoch 107
Validation prc-auc = 0.295038
Epoch 108
Validation prc-auc = 0.285924
Epoch 109
Loss = 7.5338e-01, PNorm = 43.2672, GNorm = 70.4336, lr_0 = 8.4006e-04
Validation prc-auc = 0.292768
Epoch 110
Validation prc-auc = 0.311715
Epoch 111
Validation prc-auc = 0.352692
Epoch 112
Validation prc-auc = 0.370965
Epoch 113
Validation prc-auc = 0.328450
Epoch 114
Loss = 1.1151e+00, PNorm = 43.2799, GNorm = 109.1525, lr_0 = 8.3288e-04
Validation prc-auc = 0.319929
Epoch 115
Validation prc-auc = 0.298645
Epoch 116
Validation prc-auc = 0.302394
Epoch 117
Validation prc-auc = 0.316143
Epoch 118
Validation prc-auc = 0.324237
Epoch 119
Loss = 7.3440e-01, PNorm = 43.2932, GNorm = 3.3296, lr_0 = 8.2576e-04
Validation prc-auc = 0.328685
Epoch 120
Validation prc-auc = 0.346042
Epoch 121
Validation prc-auc = 0.344474
Epoch 122
Validation prc-auc = 0.347717
Epoch 123
Validation prc-auc = 0.332070
Epoch 124
Loss = 1.0733e+00, PNorm = 43.3059, GNorm = 62.5573, lr_0 = 8.1870e-04
Validation prc-auc = 0.330756
Epoch 125
Validation prc-auc = 0.321186
Epoch 126
Validation prc-auc = 0.330676
Epoch 127
Validation prc-auc = 0.349196
Epoch 128
Validation prc-auc = 0.336011
Epoch 129
Loss = 1.0652e+00, PNorm = 43.3199, GNorm = 82.9456, lr_0 = 8.1170e-04
Validation prc-auc = 0.344919
Epoch 130
Validation prc-auc = 0.327091
Epoch 131
Validation prc-auc = 0.329839
Epoch 132
Validation prc-auc = 0.326747
Epoch 133
Validation prc-auc = 0.329177
Epoch 134
Loss = 6.9389e-01, PNorm = 43.3327, GNorm = 44.1879, lr_0 = 8.0476e-04
Validation prc-auc = 0.339922
Epoch 135
Validation prc-auc = 0.358407
Epoch 136
Validation prc-auc = 0.345341
Epoch 137
Validation prc-auc = 0.330949
Epoch 138
Validation prc-auc = 0.320605
Epoch 139
Loss = 6.7765e-01, PNorm = 43.3429, GNorm = 0.4041, lr_0 = 7.9788e-04
Validation prc-auc = 0.323283
Epoch 140
Validation prc-auc = 0.323122
Epoch 141
Validation prc-auc = 0.331397
Epoch 142
Validation prc-auc = 0.345178
Epoch 143
Validation prc-auc = 0.338441
Epoch 144
Loss = 1.4418e+00, PNorm = 43.3528, GNorm = 66.6466, lr_0 = 7.9106e-04
Validation prc-auc = 0.324738
Epoch 145
Validation prc-auc = 0.322957
Epoch 146
Validation prc-auc = 0.292788
Epoch 147
Validation prc-auc = 0.290979
Epoch 148
Validation prc-auc = 0.356386
Epoch 149
Loss = 5.3011e-01, PNorm = 43.3673, GNorm = 25.6560, lr_0 = 7.8430e-04
Validation prc-auc = 0.334507
Epoch 150
Validation prc-auc = 0.338313
Epoch 151
Validation prc-auc = 0.314093
Epoch 152
Validation prc-auc = 0.343033
Epoch 153
Validation prc-auc = 0.371409
Epoch 154
Loss = 2.2787e-01, PNorm = 43.3807, GNorm = 35.9836, lr_0 = 7.7759e-04
Validation prc-auc = 0.368039
Epoch 155
Validation prc-auc = 0.372637
Epoch 156
Validation prc-auc = 0.374391
Epoch 157
Validation prc-auc = 0.390533
Epoch 158
Validation prc-auc = 0.374264
Epoch 159
Loss = 9.3945e-01, PNorm = 43.3942, GNorm = 101.9118, lr_0 = 7.7095e-04
Validation prc-auc = 0.403131
Epoch 160
Validation prc-auc = 0.327951
Epoch 161
Validation prc-auc = 0.382977
Epoch 162
Validation prc-auc = 0.361064
Epoch 163
Validation prc-auc = 0.336257
Epoch 164
Loss = 3.2676e-01, PNorm = 43.4080, GNorm = 16.3392, lr_0 = 7.6436e-04
Validation prc-auc = 0.371416
Epoch 165
Validation prc-auc = 0.373237
Epoch 166
Validation prc-auc = 0.372390
Epoch 167
Validation prc-auc = 0.349363
Epoch 168
Validation prc-auc = 0.365873
Epoch 169
Loss = 1.8089e-01, PNorm = 43.4195, GNorm = 52.0005, lr_0 = 7.5782e-04
Validation prc-auc = 0.338861
Epoch 170
Validation prc-auc = 0.361990
Epoch 171
Validation prc-auc = 0.349129
Epoch 172
Validation prc-auc = 0.351875
Epoch 173
Validation prc-auc = 0.333918
Epoch 174
Loss = 1.7636e-01, PNorm = 43.4337, GNorm = 66.0383, lr_0 = 7.5134e-04
Validation prc-auc = 0.333413
Epoch 175
Validation prc-auc = 0.323033
Epoch 176
Validation prc-auc = 0.361977
Epoch 177
Validation prc-auc = 0.382036
Epoch 178
Validation prc-auc = 0.386449
Epoch 179
Loss = 1.1805e+00, PNorm = 43.4470, GNorm = 129.3312, lr_0 = 7.4492e-04
Validation prc-auc = 0.358535
Epoch 180
Validation prc-auc = 0.363548
Epoch 181
Validation prc-auc = 0.344229
Epoch 182
Validation prc-auc = 0.349445
Epoch 183
Validation prc-auc = 0.364170
Epoch 184
Loss = 1.5647e-01, PNorm = 43.4571, GNorm = 0.0794, lr_0 = 7.3855e-04
Validation prc-auc = 0.342846
Epoch 185
Validation prc-auc = 0.333600
Epoch 186
Validation prc-auc = 0.328376
Epoch 187
Validation prc-auc = 0.324421
Epoch 188
Validation prc-auc = 0.322020
Epoch 189
Loss = 5.4029e-01, PNorm = 43.4659, GNorm = 29.0866, lr_0 = 7.3224e-04
Validation prc-auc = 0.323055
Epoch 190
Validation prc-auc = 0.333868
Epoch 191
Validation prc-auc = 0.334528
Epoch 192
Validation prc-auc = 0.344875
Epoch 193
Validation prc-auc = 0.379550
Epoch 194
Loss = 6.8604e-01, PNorm = 43.4763, GNorm = 40.0313, lr_0 = 7.2598e-04
Validation prc-auc = 0.350908
Epoch 195
Validation prc-auc = 0.356105
Epoch 196
Validation prc-auc = 0.364285
Epoch 197
Validation prc-auc = 0.342617
Epoch 198
Validation prc-auc = 0.319096
Epoch 199
Loss = 8.9064e-01, PNorm = 43.4885, GNorm = 33.3618, lr_0 = 7.1977e-04
Validation prc-auc = 0.356894
Epoch 200
Validation prc-auc = 0.369241
Epoch 201
Validation prc-auc = 0.361637
Epoch 202
Validation prc-auc = 0.365697
Epoch 203
Validation prc-auc = 0.347857
Epoch 204
Loss = 4.9929e-02, PNorm = 43.4999, GNorm = 13.8442, lr_0 = 7.1362e-04
Validation prc-auc = 0.334779
Epoch 205
Validation prc-auc = 0.360807
Epoch 206
Validation prc-auc = 0.354386
Epoch 207
Validation prc-auc = 0.326731
Epoch 208
Validation prc-auc = 0.324233
Epoch 209
Loss = 2.1207e+00, PNorm = 43.5089, GNorm = 96.2800, lr_0 = 7.0752e-04
Validation prc-auc = 0.320490
Epoch 210
Validation prc-auc = 0.338012
Epoch 211
Validation prc-auc = 0.348760
Epoch 212
Validation prc-auc = 0.367693
Epoch 213
Validation prc-auc = 0.355068
Epoch 214
Loss = 7.7079e-01, PNorm = 43.5156, GNorm = 44.2324, lr_0 = 7.0147e-04
Validation prc-auc = 0.337283
Epoch 215
Validation prc-auc = 0.337042
Epoch 216
Validation prc-auc = 0.338386
Epoch 217
Validation prc-auc = 0.334451
Epoch 218
Validation prc-auc = 0.343710
Epoch 219
Loss = 1.9236e-02, PNorm = 43.5233, GNorm = 1.9500, lr_0 = 6.9548e-04
Validation prc-auc = 0.365292
Epoch 220
Validation prc-auc = 0.345098
Epoch 221
Validation prc-auc = 0.339433
Epoch 222
Validation prc-auc = 0.348783
Epoch 223
Validation prc-auc = 0.291269
Epoch 224
Loss = 6.4371e-02, PNorm = 43.5326, GNorm = 13.2177, lr_0 = 6.8953e-04
Validation prc-auc = 0.273574
Epoch 225
Validation prc-auc = 0.266952
Epoch 226
Validation prc-auc = 0.285261
Epoch 227
Validation prc-auc = 0.292019
Epoch 228
Validation prc-auc = 0.322723
Epoch 229
Loss = 4.4348e-01, PNorm = 43.5419, GNorm = 44.8443, lr_0 = 6.8364e-04
Validation prc-auc = 0.308128
Epoch 230
Validation prc-auc = 0.323229
Epoch 231
Validation prc-auc = 0.332535
Epoch 232
Validation prc-auc = 0.332252
Epoch 233
Validation prc-auc = 0.338263
Epoch 234
Loss = 1.9037e-01, PNorm = 43.5517, GNorm = 37.1171, lr_0 = 6.7779e-04
Validation prc-auc = 0.341624
Epoch 235
Validation prc-auc = 0.347627
Epoch 236
Validation prc-auc = 0.358428
Epoch 237
Validation prc-auc = 0.354975
Epoch 238
Validation prc-auc = 0.411751
Epoch 239
Loss = 4.2655e-01, PNorm = 43.5593, GNorm = 64.3414, lr_0 = 6.7200e-04
Validation prc-auc = 0.410124
Epoch 240
Validation prc-auc = 0.409607
Epoch 241
Validation prc-auc = 0.383758
Epoch 242
Validation prc-auc = 0.386081
Epoch 243
Validation prc-auc = 0.368296
Epoch 244
Loss = 4.3100e-01, PNorm = 43.5650, GNorm = 74.2108, lr_0 = 6.6625e-04
Validation prc-auc = 0.367612
Epoch 245
Validation prc-auc = 0.367158
Epoch 246
Validation prc-auc = 0.364886
Epoch 247
Validation prc-auc = 0.351046
Epoch 248
Validation prc-auc = 0.351809
Epoch 249
Loss = 4.8737e-01, PNorm = 43.5717, GNorm = 51.5065, lr_0 = 6.6056e-04
Validation prc-auc = 0.338343
Epoch 250
Validation prc-auc = 0.363807
Epoch 251
Validation prc-auc = 0.391183
Epoch 252
Validation prc-auc = 0.390070
Epoch 253
Validation prc-auc = 0.373845
Epoch 254
Loss = 4.9846e-01, PNorm = 43.5796, GNorm = 74.6580, lr_0 = 6.5491e-04
Validation prc-auc = 0.355803
Epoch 255
Validation prc-auc = 0.368829
Epoch 256
Validation prc-auc = 0.394474
Epoch 257
Validation prc-auc = 0.371844
Epoch 258
Validation prc-auc = 0.370497
Epoch 259
Loss = 3.7708e-01, PNorm = 43.5878, GNorm = 53.5126, lr_0 = 6.4931e-04
Validation prc-auc = 0.348790
Epoch 260
Validation prc-auc = 0.363305
Epoch 261
Validation prc-auc = 0.385423
Epoch 262
Validation prc-auc = 0.383150
Epoch 263
Validation prc-auc = 0.380739
Epoch 264
Loss = 2.9513e-01, PNorm = 43.5956, GNorm = 46.7613, lr_0 = 6.4376e-04
Validation prc-auc = 0.374464
Epoch 265
Validation prc-auc = 0.374364
Epoch 266
Validation prc-auc = 0.366341
Epoch 267
Validation prc-auc = 0.408558
Epoch 268
Validation prc-auc = 0.406159
Epoch 269
Loss = 7.9088e-01, PNorm = 43.6019, GNorm = 48.7660, lr_0 = 6.3826e-04
Validation prc-auc = 0.402299
Epoch 270
Validation prc-auc = 0.403089
Epoch 271
Validation prc-auc = 0.375349
Epoch 272
Validation prc-auc = 0.373910
Epoch 273
Validation prc-auc = 0.376037
Epoch 274
Loss = 1.3621e-01, PNorm = 43.6084, GNorm = 2.1523, lr_0 = 6.3280e-04
Validation prc-auc = 0.363080
Epoch 275
Validation prc-auc = 0.365070
Epoch 276
Validation prc-auc = 0.367465
Epoch 277
Validation prc-auc = 0.365445
Epoch 278
Validation prc-auc = 0.353826
Epoch 279
Loss = 2.7549e-01, PNorm = 43.6145, GNorm = 2.6140, lr_0 = 6.2739e-04
Validation prc-auc = 0.348048
Epoch 280
Validation prc-auc = 0.333701
Epoch 281
Validation prc-auc = 0.335058
Epoch 282
Validation prc-auc = 0.372150
Epoch 283
Validation prc-auc = 0.378521
Epoch 284
Loss = 3.5295e-01, PNorm = 43.6192, GNorm = 62.2221, lr_0 = 6.2203e-04
Validation prc-auc = 0.375901
Epoch 285
Validation prc-auc = 0.380729
Epoch 286
Validation prc-auc = 0.387005
Epoch 287
Validation prc-auc = 0.358398
Epoch 288
Validation prc-auc = 0.376920
Epoch 289
Loss = 2.2343e-01, PNorm = 43.6258, GNorm = 79.1414, lr_0 = 6.1671e-04
Validation prc-auc = 0.362391
Epoch 290
Validation prc-auc = 0.364119
Epoch 291
Validation prc-auc = 0.357824
Epoch 292
Validation prc-auc = 0.353380
Epoch 293
Validation prc-auc = 0.361756
Epoch 294
Loss = 1.9219e-01, PNorm = 43.6338, GNorm = 28.2709, lr_0 = 6.1144e-04
Validation prc-auc = 0.356139
Epoch 295
Validation prc-auc = 0.347551
Epoch 296
Validation prc-auc = 0.346887
Epoch 297
Validation prc-auc = 0.345916
Epoch 298
Validation prc-auc = 0.346175
Epoch 299
Loss = 5.4361e-01, PNorm = 43.6404, GNorm = 41.2796, lr_0 = 6.0621e-04
Validation prc-auc = 0.360136
Model 0 best validation prc-auc = 0.499307 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.548246
Ensemble test prc-auc = 0.548246
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.435316
Epoch 1
Validation prc-auc = 0.434506
Epoch 2
Validation prc-auc = 0.549020
Epoch 3
Validation prc-auc = 0.427126
Epoch 4
Loss = 3.8837e+01, PNorm = 42.3300, GNorm = 630.7412, lr_0 = 6.5000e-04
Validation prc-auc = 0.496212
Epoch 5
Validation prc-auc = 0.371331
Epoch 6
Validation prc-auc = 0.549020
Epoch 7
Validation prc-auc = 0.340098
Epoch 8
Validation prc-auc = 0.328974
Epoch 9
Loss = 2.0743e+01, PNorm = 42.4248, GNorm = 279.2535, lr_0 = 9.9743e-04
Validation prc-auc = 0.399544
Epoch 10
Validation prc-auc = 0.330114
Epoch 11
Validation prc-auc = 0.333321
Epoch 12
Validation prc-auc = 0.332661
Epoch 13
Validation prc-auc = 0.372404
Epoch 14
Loss = 1.9207e+01, PNorm = 42.5411, GNorm = 677.9436, lr_0 = 9.8890e-04
Validation prc-auc = 0.296893
Epoch 15
Validation prc-auc = 0.295745
Epoch 16
Validation prc-auc = 0.278497
Epoch 17
Validation prc-auc = 0.331127
Epoch 18
Validation prc-auc = 0.347918
Epoch 19
Loss = 7.2067e+00, PNorm = 42.6340, GNorm = 352.7258, lr_0 = 9.8045e-04
Validation prc-auc = 0.294615
Epoch 20
Validation prc-auc = 0.394826
Epoch 21
Validation prc-auc = 0.391291
Epoch 22
Validation prc-auc = 0.368654
Epoch 23
Validation prc-auc = 0.261774
Epoch 24
Loss = 8.6109e+00, PNorm = 42.6993, GNorm = 371.2311, lr_0 = 9.7207e-04
Validation prc-auc = 0.313867
Epoch 25
Validation prc-auc = 0.324945
Epoch 26
Validation prc-auc = 0.331338
Epoch 27
Validation prc-auc = 0.299709
Epoch 28
Validation prc-auc = 0.296544
Epoch 29
Loss = 8.1214e+00, PNorm = 42.7513, GNorm = 146.9811, lr_0 = 9.6376e-04
Validation prc-auc = 0.345072
Epoch 30
Validation prc-auc = 0.392577
Epoch 31
Validation prc-auc = 0.347197
Epoch 32
Validation prc-auc = 0.310016
Epoch 33
Validation prc-auc = 0.322205
Epoch 34
Loss = 7.3177e+00, PNorm = 42.7977, GNorm = 361.5785, lr_0 = 9.5552e-04
Validation prc-auc = 0.350634
Epoch 35
Validation prc-auc = 0.328104
Epoch 36
Validation prc-auc = 0.312345
Epoch 37
Validation prc-auc = 0.337643
Epoch 38
Validation prc-auc = 0.294542
Epoch 39
Loss = 4.0420e+00, PNorm = 42.8381, GNorm = 180.3795, lr_0 = 9.4735e-04
Validation prc-auc = 0.319048
Epoch 40
Validation prc-auc = 0.387494
Epoch 41
Validation prc-auc = 0.318823
Epoch 42
Validation prc-auc = 0.312801
Epoch 43
Validation prc-auc = 0.319913
Epoch 44
Loss = 7.4170e+00, PNorm = 42.8775, GNorm = 284.5173, lr_0 = 9.3925e-04
Validation prc-auc = 0.330363
Epoch 45
Validation prc-auc = 0.320752
Epoch 46
Validation prc-auc = 0.325360
Epoch 47
Validation prc-auc = 0.307212
Epoch 48
Validation prc-auc = 0.289905
Epoch 49
Loss = 2.2674e+00, PNorm = 42.9123, GNorm = 114.3391, lr_0 = 9.3122e-04
Validation prc-auc = 0.329959
Epoch 50
Validation prc-auc = 0.328067
Epoch 51
Validation prc-auc = 0.290623
Epoch 52
Validation prc-auc = 0.341892
Epoch 53
Validation prc-auc = 0.359391
Epoch 54
Loss = 3.8085e+00, PNorm = 42.9446, GNorm = 108.0645, lr_0 = 9.2326e-04
Validation prc-auc = 0.309903
Epoch 55
Validation prc-auc = 0.162736
Epoch 56
Validation prc-auc = 0.228921
Epoch 57
Validation prc-auc = 0.358383
Epoch 58
Validation prc-auc = 0.332039
Epoch 59
Loss = 6.9424e+00, PNorm = 42.9755, GNorm = 285.0723, lr_0 = 9.1537e-04
Validation prc-auc = 0.335616
Epoch 60
Validation prc-auc = 0.376766
Epoch 61
Validation prc-auc = 0.309917
Epoch 62
Validation prc-auc = 0.304361
Epoch 63
Validation prc-auc = 0.364680
Epoch 64
Loss = 7.0497e-01, PNorm = 43.0028, GNorm = 63.0892, lr_0 = 9.0754e-04
Validation prc-auc = 0.352716
Epoch 65
Validation prc-auc = 0.359733
Epoch 66
Validation prc-auc = 0.397223
Epoch 67
Validation prc-auc = 0.357650
Epoch 68
Validation prc-auc = 0.331382
Epoch 69
Loss = 2.4860e+00, PNorm = 43.0249, GNorm = 108.2695, lr_0 = 8.9978e-04
Validation prc-auc = 0.366680
Epoch 70
Validation prc-auc = 0.382744
Epoch 71
Validation prc-auc = 0.351153
Epoch 72
Validation prc-auc = 0.337132
Epoch 73
Validation prc-auc = 0.331200
Epoch 74
Loss = 1.4186e+00, PNorm = 43.0464, GNorm = 112.8400, lr_0 = 8.9209e-04
Validation prc-auc = 0.237197
Epoch 75
Validation prc-auc = 0.325656
Epoch 76
Validation prc-auc = 0.316230
Epoch 77
Validation prc-auc = 0.328361
Epoch 78
Validation prc-auc = 0.330031
Epoch 79
Loss = 9.0544e-01, PNorm = 43.0659, GNorm = 27.1651, lr_0 = 8.8447e-04
Validation prc-auc = 0.320143
Epoch 80
Validation prc-auc = 0.312017
Epoch 81
Validation prc-auc = 0.318773
Epoch 82
Validation prc-auc = 0.336877
Epoch 83
Validation prc-auc = 0.333610
Epoch 84
Loss = 4.4206e-01, PNorm = 43.0817, GNorm = 38.9355, lr_0 = 8.7691e-04
Validation prc-auc = 0.337048
Epoch 85
Validation prc-auc = 0.334150
Epoch 86
Validation prc-auc = 0.319055
Epoch 87
Validation prc-auc = 0.350407
Epoch 88
Validation prc-auc = 0.394057
Epoch 89
Loss = 9.2441e-01, PNorm = 43.0961, GNorm = 84.1017, lr_0 = 8.6941e-04
Validation prc-auc = 0.403068
Epoch 90
Validation prc-auc = 0.388536
Epoch 91
Validation prc-auc = 0.310567
Epoch 92
Validation prc-auc = 0.320876
Epoch 93
Validation prc-auc = 0.347123
Epoch 94
Loss = 1.6048e+00, PNorm = 43.1134, GNorm = 98.6719, lr_0 = 8.6198e-04
Validation prc-auc = 0.377830
Epoch 95
Validation prc-auc = 0.383676
Epoch 96
Validation prc-auc = 0.399876
Epoch 97
Validation prc-auc = 0.397443
Epoch 98
Validation prc-auc = 0.368559
Epoch 99
Loss = 5.4074e-01, PNorm = 43.1295, GNorm = 59.2845, lr_0 = 8.5461e-04
Validation prc-auc = 0.365240
Epoch 100
Validation prc-auc = 0.350415
Epoch 101
Validation prc-auc = 0.368266
Epoch 102
Validation prc-auc = 0.370007
Epoch 103
Validation prc-auc = 0.399503
Epoch 104
Loss = 1.9090e+00, PNorm = 43.1431, GNorm = 151.0010, lr_0 = 8.4730e-04
Validation prc-auc = 0.377839
Epoch 105
Validation prc-auc = 0.370562
Epoch 106
Validation prc-auc = 0.390800
Epoch 107
Validation prc-auc = 0.393663
Epoch 108
Validation prc-auc = 0.384167
Epoch 109
Loss = 7.7288e-01, PNorm = 43.1591, GNorm = 82.4227, lr_0 = 8.4006e-04
Validation prc-auc = 0.405743
Epoch 110
Validation prc-auc = 0.402770
Epoch 111
Validation prc-auc = 0.424557
Epoch 112
Validation prc-auc = 0.413661
Epoch 113
Validation prc-auc = 0.393781
Epoch 114
Loss = 9.4015e-01, PNorm = 43.1762, GNorm = 42.6443, lr_0 = 8.3288e-04
Validation prc-auc = 0.392243
Epoch 115
Validation prc-auc = 0.390634
Epoch 116
Validation prc-auc = 0.390771
Epoch 117
Validation prc-auc = 0.372482
Epoch 118
Validation prc-auc = 0.372261
Epoch 119
Loss = 7.0343e-01, PNorm = 43.1940, GNorm = 18.2129, lr_0 = 8.2576e-04
Validation prc-auc = 0.357581
Epoch 120
Validation prc-auc = 0.400041
Epoch 121
Validation prc-auc = 0.400729
Epoch 122
Validation prc-auc = 0.374257
Epoch 123
Validation prc-auc = 0.389587
Epoch 124
Loss = 5.8571e-01, PNorm = 43.2067, GNorm = 66.9365, lr_0 = 8.1870e-04
Validation prc-auc = 0.366038
Epoch 125
Validation prc-auc = 0.372602
Epoch 126
Validation prc-auc = 0.376185
Epoch 127
Validation prc-auc = 0.386756
Epoch 128
Validation prc-auc = 0.383995
Epoch 129
Loss = 5.6088e-01, PNorm = 43.2217, GNorm = 9.6843, lr_0 = 8.1170e-04
Validation prc-auc = 0.296037
Epoch 130
Validation prc-auc = 0.273819
Epoch 131
Validation prc-auc = 0.257505
Epoch 132
Validation prc-auc = 0.343754
Epoch 133
Validation prc-auc = 0.362863
Epoch 134
Loss = 3.8414e-02, PNorm = 43.2363, GNorm = 1.0278, lr_0 = 8.0476e-04
Validation prc-auc = 0.353271
Epoch 135
Validation prc-auc = 0.360320
Epoch 136
Validation prc-auc = 0.358886
Epoch 137
Validation prc-auc = 0.361119
Epoch 138
Validation prc-auc = 0.366007
Epoch 139
Loss = 1.4578e-01, PNorm = 43.2503, GNorm = 30.9181, lr_0 = 7.9788e-04
Validation prc-auc = 0.384854
Epoch 140
Validation prc-auc = 0.400573
Epoch 141
Validation prc-auc = 0.404603
Epoch 142
Validation prc-auc = 0.409110
Epoch 143
Validation prc-auc = 0.383261
Epoch 144
Loss = 1.0954e+00, PNorm = 43.2645, GNorm = 71.6889, lr_0 = 7.9106e-04
Validation prc-auc = 0.328030
Epoch 145
Validation prc-auc = 0.346175
Epoch 146
Validation prc-auc = 0.344760
Epoch 147
Validation prc-auc = 0.337839
Epoch 148
Validation prc-auc = 0.392908
Epoch 149
Loss = 1.5124e+00, PNorm = 43.2805, GNorm = 13.8327, lr_0 = 7.8430e-04
Validation prc-auc = 0.404591
Epoch 150
Validation prc-auc = 0.362238
Epoch 151
Validation prc-auc = 0.356333
Epoch 152
Validation prc-auc = 0.286143
Epoch 153
Validation prc-auc = 0.180872
Epoch 154
Loss = 1.3720e+00, PNorm = 43.2985, GNorm = 98.4498, lr_0 = 7.7759e-04
Validation prc-auc = 0.241070
Epoch 155
Validation prc-auc = 0.355153
Epoch 156
Validation prc-auc = 0.348742
Epoch 157
Validation prc-auc = 0.349530
Epoch 158
Validation prc-auc = 0.334561
Epoch 159
Loss = 1.0760e+00, PNorm = 43.3139, GNorm = 99.1009, lr_0 = 7.7095e-04
Validation prc-auc = 0.338637
Epoch 160
Validation prc-auc = 0.368195
Epoch 161
Validation prc-auc = 0.353777
Epoch 162
Validation prc-auc = 0.370586
Epoch 163
Validation prc-auc = 0.361336
Epoch 164
Loss = 7.2850e-01, PNorm = 43.3286, GNorm = 70.1764, lr_0 = 7.6436e-04
Validation prc-auc = 0.364937
Epoch 165
Validation prc-auc = 0.364947
Epoch 166
Validation prc-auc = 0.357594
Epoch 167
Validation prc-auc = 0.350863
Epoch 168
Validation prc-auc = 0.312098
Epoch 169
Loss = 1.3105e+00, PNorm = 43.3428, GNorm = 59.3090, lr_0 = 7.5782e-04
Validation prc-auc = 0.298811
Epoch 170
Validation prc-auc = 0.311213
Epoch 171
Validation prc-auc = 0.328048
Epoch 172
Validation prc-auc = 0.301102
Epoch 173
Validation prc-auc = 0.305258
Epoch 174
Loss = 8.4650e-02, PNorm = 43.3574, GNorm = 46.2707, lr_0 = 7.5134e-04
Validation prc-auc = 0.325583
Epoch 175
Validation prc-auc = 0.367595
Epoch 176
Validation prc-auc = 0.387600
Epoch 177
Validation prc-auc = 0.344386
Epoch 178
Validation prc-auc = 0.321402
Epoch 179
Loss = 6.3163e-01, PNorm = 43.3743, GNorm = 24.8547, lr_0 = 7.4492e-04
Validation prc-auc = 0.327197
Epoch 180
Validation prc-auc = 0.311666
Epoch 181
Validation prc-auc = 0.346774
Epoch 182
Validation prc-auc = 0.331068
Epoch 183
Validation prc-auc = 0.324286
Epoch 184
Loss = 3.1896e-01, PNorm = 43.3858, GNorm = 45.4318, lr_0 = 7.3855e-04
Validation prc-auc = 0.348927
Epoch 185
Validation prc-auc = 0.338199
Epoch 186
Validation prc-auc = 0.335079
Epoch 187
Validation prc-auc = 0.314732
Epoch 188
Validation prc-auc = 0.321403
Epoch 189
Loss = 6.5253e-01, PNorm = 43.3945, GNorm = 64.9305, lr_0 = 7.3224e-04
Validation prc-auc = 0.317776
Epoch 190
Validation prc-auc = 0.311408
Epoch 191
Validation prc-auc = 0.325094
Epoch 192
Validation prc-auc = 0.342455
Epoch 193
Validation prc-auc = 0.327113
Epoch 194
Loss = 2.4281e-01, PNorm = 43.4027, GNorm = 26.7318, lr_0 = 7.2598e-04
Validation prc-auc = 0.328188
Epoch 195
Validation prc-auc = 0.322341
Epoch 196
Validation prc-auc = 0.348944
Epoch 197
Validation prc-auc = 0.350807
Epoch 198
Validation prc-auc = 0.350725
Epoch 199
Loss = 3.0656e-01, PNorm = 43.4103, GNorm = 20.5121, lr_0 = 7.1977e-04
Validation prc-auc = 0.345117
Epoch 200
Validation prc-auc = 0.342748
Epoch 201
Validation prc-auc = 0.346359
Epoch 202
Validation prc-auc = 0.345002
Epoch 203
Validation prc-auc = 0.331650
Epoch 204
Loss = 1.2524e-01, PNorm = 43.4183, GNorm = 26.3351, lr_0 = 7.1362e-04
Validation prc-auc = 0.328350
Epoch 205
Validation prc-auc = 0.296263
Epoch 206
Validation prc-auc = 0.305277
Epoch 207
Validation prc-auc = 0.306279
Epoch 208
Validation prc-auc = 0.322235
Epoch 209
Loss = 1.5933e-01, PNorm = 43.4269, GNorm = 5.7685, lr_0 = 7.0752e-04
Validation prc-auc = 0.317099
Epoch 210
Validation prc-auc = 0.312316
Epoch 211
Validation prc-auc = 0.312984
Epoch 212
Validation prc-auc = 0.288049
Epoch 213
Validation prc-auc = 0.264640
Epoch 214
Loss = 3.3334e-01, PNorm = 43.4358, GNorm = 46.5952, lr_0 = 7.0147e-04
Validation prc-auc = 0.308886
Epoch 215
Validation prc-auc = 0.332459
Epoch 216
Validation prc-auc = 0.344444
Epoch 217
Validation prc-auc = 0.348671
Epoch 218
Validation prc-auc = 0.322651
Epoch 219
Loss = 5.0345e-01, PNorm = 43.4444, GNorm = 25.1632, lr_0 = 6.9548e-04
Validation prc-auc = 0.287368
Epoch 220
Validation prc-auc = 0.252010
Epoch 221
Validation prc-auc = 0.285034
Epoch 222
Validation prc-auc = 0.306987
Epoch 223
Validation prc-auc = 0.312220
Epoch 224
Loss = 9.2088e-01, PNorm = 43.4531, GNorm = 53.4094, lr_0 = 6.8953e-04
Validation prc-auc = 0.317088
Epoch 225
Validation prc-auc = 0.329721
Epoch 226
Validation prc-auc = 0.330203
Epoch 227
Validation prc-auc = 0.330863
Epoch 228
Validation prc-auc = 0.327169
Epoch 229
Loss = 7.8033e-02, PNorm = 43.4635, GNorm = 28.3762, lr_0 = 6.8364e-04
Validation prc-auc = 0.325984
Epoch 230
Validation prc-auc = 0.300090
Epoch 231
Validation prc-auc = 0.303458
Epoch 232
Validation prc-auc = 0.303025
Epoch 233
Validation prc-auc = 0.297560
Epoch 234
Loss = 1.0617e-01, PNorm = 43.4709, GNorm = 0.1226, lr_0 = 6.7779e-04
Validation prc-auc = 0.299551
Epoch 235
Validation prc-auc = 0.270595
Epoch 236
Validation prc-auc = 0.267936
Epoch 237
Validation prc-auc = 0.264325
Epoch 238
Validation prc-auc = 0.270577
Epoch 239
Loss = 1.8657e-01, PNorm = 43.4764, GNorm = 53.2705, lr_0 = 6.7200e-04
Validation prc-auc = 0.234222
Epoch 240
Validation prc-auc = 0.227080
Epoch 241
Validation prc-auc = 0.243295
Epoch 242
Validation prc-auc = 0.319490
Epoch 243
Validation prc-auc = 0.350858
Epoch 244
Loss = 3.7230e-01, PNorm = 43.4835, GNorm = 67.7677, lr_0 = 6.6625e-04
Validation prc-auc = 0.378426
Epoch 245
Validation prc-auc = 0.339499
Epoch 246
Validation prc-auc = 0.309700
Epoch 247
Validation prc-auc = 0.296733
Epoch 248
Validation prc-auc = 0.309114
Epoch 249
Loss = 8.3058e-01, PNorm = 43.4922, GNorm = 40.1607, lr_0 = 6.6056e-04
Validation prc-auc = 0.350452
Epoch 250
Validation prc-auc = 0.368418
Epoch 251
Validation prc-auc = 0.382416
Epoch 252
Validation prc-auc = 0.383495
Epoch 253
Validation prc-auc = 0.357641
Epoch 254
Loss = 1.8310e-01, PNorm = 43.5012, GNorm = 3.6913, lr_0 = 6.5491e-04
Validation prc-auc = 0.361748
Epoch 255
Validation prc-auc = 0.370727
Epoch 256
Validation prc-auc = 0.358407
Epoch 257
Validation prc-auc = 0.361158
Epoch 258
Validation prc-auc = 0.359985
Epoch 259
Loss = 7.8182e-01, PNorm = 43.5110, GNorm = 54.1358, lr_0 = 6.4931e-04
Validation prc-auc = 0.342893
Epoch 260
Validation prc-auc = 0.368176
Epoch 261
Validation prc-auc = 0.328874
Epoch 262
Validation prc-auc = 0.376614
Epoch 263
Validation prc-auc = 0.383979
Epoch 264
Loss = 3.3030e-01, PNorm = 43.5195, GNorm = 35.3875, lr_0 = 6.4376e-04
Validation prc-auc = 0.338700
Epoch 265
Validation prc-auc = 0.328762
Epoch 266
Validation prc-auc = 0.327027
Epoch 267
Validation prc-auc = 0.322854
Epoch 268
Validation prc-auc = 0.279520
Epoch 269
Loss = 4.3346e-01, PNorm = 43.5267, GNorm = 24.0917, lr_0 = 6.3826e-04
Validation prc-auc = 0.339310
Epoch 270
Validation prc-auc = 0.382449
Epoch 271
Validation prc-auc = 0.391569
Epoch 272
Validation prc-auc = 0.366745
Epoch 273
Validation prc-auc = 0.372102
Epoch 274
Loss = 2.2478e-01, PNorm = 43.5351, GNorm = 36.8824, lr_0 = 6.3280e-04
Validation prc-auc = 0.361105
Epoch 275
Validation prc-auc = 0.390129
Epoch 276
Validation prc-auc = 0.390556
Epoch 277
Validation prc-auc = 0.380133
Epoch 278
Validation prc-auc = 0.365709
Epoch 279
Loss = 4.2524e-01, PNorm = 43.5434, GNorm = 32.8852, lr_0 = 6.2739e-04
Validation prc-auc = 0.373720
Epoch 280
Validation prc-auc = 0.351479
Epoch 281
Validation prc-auc = 0.340642
Epoch 282
Validation prc-auc = 0.340370
Epoch 283
Validation prc-auc = 0.321622
Epoch 284
Loss = 7.2181e-02, PNorm = 43.5513, GNorm = 13.2227, lr_0 = 6.2203e-04
Validation prc-auc = 0.307633
Epoch 285
Validation prc-auc = 0.295645
Epoch 286
Validation prc-auc = 0.308509
Epoch 287
Validation prc-auc = 0.303287
Epoch 288
Validation prc-auc = 0.313709
Epoch 289
Loss = 1.3210e-01, PNorm = 43.5585, GNorm = 37.6167, lr_0 = 6.1671e-04
Validation prc-auc = 0.331004
Epoch 290
Validation prc-auc = 0.347975
Epoch 291
Validation prc-auc = 0.346098
Epoch 292
Validation prc-auc = 0.359179
Epoch 293
Validation prc-auc = 0.366936
Epoch 294
Loss = 2.6547e-01, PNorm = 43.5652, GNorm = 52.8093, lr_0 = 6.1144e-04
Validation prc-auc = 0.367058
Epoch 295
Validation prc-auc = 0.372787
Epoch 296
Validation prc-auc = 0.374849
Epoch 297
Validation prc-auc = 0.380779
Epoch 298
Validation prc-auc = 0.381357
Epoch 299
Loss = 2.4925e-01, PNorm = 43.5713, GNorm = 51.1526, lr_0 = 6.0621e-04
Validation prc-auc = 0.378188
Model 0 best validation prc-auc = 0.549020 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.535948
Ensemble test prc-auc = 0.535948
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.402582
Epoch 1
Validation prc-auc = 0.402313
Epoch 2
Validation prc-auc = 0.388917
Epoch 3
Validation prc-auc = 0.416830
Epoch 4
Loss = 4.1291e+01, PNorm = 42.3283, GNorm = 484.2759, lr_0 = 6.5000e-04
Validation prc-auc = 0.548701
Epoch 5
Validation prc-auc = 0.399469
Epoch 6
Validation prc-auc = 0.373755
Epoch 7
Validation prc-auc = 0.553571
Epoch 8
Validation prc-auc = 0.408320
Epoch 9
Loss = 2.9201e+01, PNorm = 42.4219, GNorm = 624.2470, lr_0 = 9.9743e-04
Validation prc-auc = 0.442487
Epoch 10
Validation prc-auc = 0.422245
Epoch 11
Validation prc-auc = 0.405565
Epoch 12
Validation prc-auc = 0.317782
Epoch 13
Validation prc-auc = 0.284501
Epoch 14
Loss = 1.7512e+01, PNorm = 42.5403, GNorm = 672.3265, lr_0 = 9.8890e-04
Validation prc-auc = 0.281629
Epoch 15
Validation prc-auc = 0.253411
Epoch 16
Validation prc-auc = 0.257023
Epoch 17
Validation prc-auc = 0.283122
Epoch 18
Validation prc-auc = 0.304150
Epoch 19
Loss = 5.0200e+00, PNorm = 42.6347, GNorm = 258.4224, lr_0 = 9.8045e-04
Validation prc-auc = 0.324418
Epoch 20
Validation prc-auc = 0.321916
Epoch 21
Validation prc-auc = 0.369992
Epoch 22
Validation prc-auc = 0.366944
Epoch 23
Validation prc-auc = 0.317432
Epoch 24
Loss = 9.7905e+00, PNorm = 42.6995, GNorm = 215.9089, lr_0 = 9.7207e-04
Validation prc-auc = 0.345332
Epoch 25
Validation prc-auc = 0.366141
Epoch 26
Validation prc-auc = 0.336038
Epoch 27
Validation prc-auc = 0.301905
Epoch 28
Validation prc-auc = 0.318536
Epoch 29
Loss = 3.9488e+00, PNorm = 42.7494, GNorm = 305.3153, lr_0 = 9.6376e-04
Validation prc-auc = 0.296350
Epoch 30
Validation prc-auc = 0.285176
Epoch 31
Validation prc-auc = 0.334181
Epoch 32
Validation prc-auc = 0.364221
Epoch 33
Validation prc-auc = 0.296081
Epoch 34
Loss = 7.5127e+00, PNorm = 42.7991, GNorm = 495.0215, lr_0 = 9.5552e-04
Validation prc-auc = 0.256393
Epoch 35
Validation prc-auc = 0.356198
Epoch 36
Validation prc-auc = 0.256903
Epoch 37
Validation prc-auc = 0.220956
Epoch 38
Validation prc-auc = 0.321096
Epoch 39
Loss = 4.1633e+00, PNorm = 42.8449, GNorm = 226.5256, lr_0 = 9.4735e-04
Validation prc-auc = 0.339120
Epoch 40
Validation prc-auc = 0.325096
Epoch 41
Validation prc-auc = 0.346131
Epoch 42
Validation prc-auc = 0.333425
Epoch 43
Validation prc-auc = 0.370214
Epoch 44
Loss = 1.3434e+01, PNorm = 42.8843, GNorm = 264.6804, lr_0 = 9.3925e-04
Validation prc-auc = 0.329949
Epoch 45
Validation prc-auc = 0.278619
Epoch 46
Validation prc-auc = 0.279046
Epoch 47
Validation prc-auc = 0.266940
Epoch 48
Validation prc-auc = 0.244588
Epoch 49
Loss = 4.5817e+00, PNorm = 42.9274, GNorm = 140.4739, lr_0 = 9.3122e-04
Validation prc-auc = 0.270325
Epoch 50
Validation prc-auc = 0.278295
Epoch 51
Validation prc-auc = 0.286855
Epoch 52
Validation prc-auc = 0.299593
Epoch 53
Validation prc-auc = 0.335875
Epoch 54
Loss = 3.3664e+00, PNorm = 42.9662, GNorm = 286.2049, lr_0 = 9.2326e-04
Validation prc-auc = 0.339670
Epoch 55
Validation prc-auc = 0.305794
Epoch 56
Validation prc-auc = 0.286238
Epoch 57
Validation prc-auc = 0.335030
Epoch 58
Validation prc-auc = 0.326007
Epoch 59
Loss = 4.6770e+00, PNorm = 43.0026, GNorm = 261.6076, lr_0 = 9.1537e-04
Validation prc-auc = 0.312899
Epoch 60
Validation prc-auc = 0.293275
Epoch 61
Validation prc-auc = 0.297352
Epoch 62
Validation prc-auc = 0.348765
Epoch 63
Validation prc-auc = 0.326474
Epoch 64
Loss = 1.0196e+00, PNorm = 43.0342, GNorm = 85.4120, lr_0 = 9.0754e-04
Validation prc-auc = 0.340813
Epoch 65
Validation prc-auc = 0.287996
Epoch 66
Validation prc-auc = 0.289196
Epoch 67
Validation prc-auc = 0.289500
Epoch 68
Validation prc-auc = 0.353911
Epoch 69
Loss = 3.3117e+00, PNorm = 43.0603, GNorm = 224.3191, lr_0 = 8.9978e-04
Validation prc-auc = 0.307290
Epoch 70
Validation prc-auc = 0.278444
Epoch 71
Validation prc-auc = 0.278604
Epoch 72
Validation prc-auc = 0.292974
Epoch 73
Validation prc-auc = 0.290188
Epoch 74
Loss = 9.7535e-01, PNorm = 43.0823, GNorm = 54.2793, lr_0 = 8.9209e-04
Validation prc-auc = 0.294112
Epoch 75
Validation prc-auc = 0.308768
Epoch 76
Validation prc-auc = 0.293110
Epoch 77
Validation prc-auc = 0.277831
Epoch 78
Validation prc-auc = 0.289352
Epoch 79
Loss = 1.2944e-01, PNorm = 43.1027, GNorm = 8.1081, lr_0 = 8.8447e-04
Validation prc-auc = 0.291279
Epoch 80
Validation prc-auc = 0.286702
Epoch 81
Validation prc-auc = 0.346707
Epoch 82
Validation prc-auc = 0.354364
Epoch 83
Validation prc-auc = 0.325266
Epoch 84
Loss = 1.4014e+00, PNorm = 43.1216, GNorm = 173.2829, lr_0 = 8.7691e-04
Validation prc-auc = 0.332130
Epoch 85
Validation prc-auc = 0.344391
Epoch 86
Validation prc-auc = 0.326502
Epoch 87
Validation prc-auc = 0.304315
Epoch 88
Validation prc-auc = 0.295850
Epoch 89
Loss = 2.0020e+00, PNorm = 43.1477, GNorm = 74.2959, lr_0 = 8.6941e-04
Validation prc-auc = 0.282944
Epoch 90
Validation prc-auc = 0.276695
Epoch 91
Validation prc-auc = 0.285212
Epoch 92
Validation prc-auc = 0.250390
Epoch 93
Validation prc-auc = 0.294209
Epoch 94
Loss = 3.4243e+00, PNorm = 43.1751, GNorm = 183.1954, lr_0 = 8.6198e-04
Validation prc-auc = 0.278412
Epoch 95
Validation prc-auc = 0.293818
Epoch 96
Validation prc-auc = 0.325487
Epoch 97
Validation prc-auc = 0.307159
Epoch 98
Validation prc-auc = 0.291750
Epoch 99
Loss = 1.4790e+00, PNorm = 43.2016, GNorm = 102.2584, lr_0 = 8.5461e-04
Validation prc-auc = 0.317235
Epoch 100
Validation prc-auc = 0.275548
Epoch 101
Validation prc-auc = 0.307178
Epoch 102
Validation prc-auc = 0.262781
Epoch 103
Validation prc-auc = 0.287346
Epoch 104
Loss = 1.2471e+00, PNorm = 43.2243, GNorm = 104.3085, lr_0 = 8.4730e-04
Validation prc-auc = 0.351321
Epoch 105
Validation prc-auc = 0.347718
Epoch 106
Validation prc-auc = 0.352247
Epoch 107
Validation prc-auc = 0.320824
Epoch 108
Validation prc-auc = 0.323335
Epoch 109
Loss = 8.9734e-01, PNorm = 43.2461, GNorm = 93.2637, lr_0 = 8.4006e-04
Validation prc-auc = 0.349612
Epoch 110
Validation prc-auc = 0.359261
Epoch 111
Validation prc-auc = 0.375381
Epoch 112
Validation prc-auc = 0.363856
Epoch 113
Validation prc-auc = 0.355585
Epoch 114
Loss = 2.2038e+00, PNorm = 43.2624, GNorm = 105.4578, lr_0 = 8.3288e-04
Validation prc-auc = 0.333893
Epoch 115
Validation prc-auc = 0.331366
Epoch 116
Validation prc-auc = 0.331289
Epoch 117
Validation prc-auc = 0.336017
Epoch 118
Validation prc-auc = 0.337025
Epoch 119
Loss = 1.4722e+00, PNorm = 43.2783, GNorm = 62.4927, lr_0 = 8.2576e-04
Validation prc-auc = 0.326196
Epoch 120
Validation prc-auc = 0.336249
Epoch 121
Validation prc-auc = 0.322290
Epoch 122
Validation prc-auc = 0.327916
Epoch 123
Validation prc-auc = 0.334364
Epoch 124
Loss = 1.0541e+00, PNorm = 43.2933, GNorm = 75.6645, lr_0 = 8.1870e-04
Validation prc-auc = 0.354262
Epoch 125
Validation prc-auc = 0.356074
Epoch 126
Validation prc-auc = 0.319009
Epoch 127
Validation prc-auc = 0.306379
Epoch 128
Validation prc-auc = 0.304055
Epoch 129
Loss = 3.9154e-02, PNorm = 43.3065, GNorm = 1.4004, lr_0 = 8.1170e-04
Validation prc-auc = 0.342148
Epoch 130
Validation prc-auc = 0.319490
Epoch 131
Validation prc-auc = 0.298459
Epoch 132
Validation prc-auc = 0.299113
Epoch 133
Validation prc-auc = 0.302503
Epoch 134
Loss = 2.9047e+00, PNorm = 43.3208, GNorm = 59.7899, lr_0 = 8.0476e-04
Validation prc-auc = 0.302752
Epoch 135
Validation prc-auc = 0.333224
Epoch 136
Validation prc-auc = 0.337354
Epoch 137
Validation prc-auc = 0.332645
Epoch 138
Validation prc-auc = 0.297382
Epoch 139
Loss = 1.4730e+00, PNorm = 43.3411, GNorm = 154.2663, lr_0 = 7.9788e-04
Validation prc-auc = 0.306341
Epoch 140
Validation prc-auc = 0.293515
Epoch 141
Validation prc-auc = 0.303345
Epoch 142
Validation prc-auc = 0.362846
Epoch 143
Validation prc-auc = 0.365596
Epoch 144
Loss = 4.6495e-01, PNorm = 43.3629, GNorm = 52.9950, lr_0 = 7.9106e-04
Validation prc-auc = 0.286937
Epoch 145
Validation prc-auc = 0.276113
Epoch 146
Validation prc-auc = 0.276020
Epoch 147
Validation prc-auc = 0.264068
Epoch 148
Validation prc-auc = 0.273399
Epoch 149
Loss = 2.8841e-01, PNorm = 43.3784, GNorm = 77.8520, lr_0 = 7.8430e-04
Validation prc-auc = 0.278887
Epoch 150
Validation prc-auc = 0.278360
Epoch 151
Validation prc-auc = 0.280466
Epoch 152
Validation prc-auc = 0.269043
Epoch 153
Validation prc-auc = 0.273478
Epoch 154
Loss = 2.7144e-01, PNorm = 43.3907, GNorm = 48.4188, lr_0 = 7.7759e-04
Validation prc-auc = 0.283675
Epoch 155
Validation prc-auc = 0.288945
Epoch 156
Validation prc-auc = 0.286479
Epoch 157
Validation prc-auc = 0.288735
Epoch 158
Validation prc-auc = 0.285289
Epoch 159
Loss = 5.3918e-01, PNorm = 43.4024, GNorm = 24.7210, lr_0 = 7.7095e-04
Validation prc-auc = 0.286079
Epoch 160
Validation prc-auc = 0.302986
Epoch 161
Validation prc-auc = 0.312552
Epoch 162
Validation prc-auc = 0.329284
Epoch 163
Validation prc-auc = 0.301186
Epoch 164
Loss = 3.3324e-01, PNorm = 43.4146, GNorm = 68.2069, lr_0 = 7.6436e-04
Validation prc-auc = 0.273196
Epoch 165
Validation prc-auc = 0.281927
Epoch 166
Validation prc-auc = 0.273231
Epoch 167
Validation prc-auc = 0.280791
Epoch 168
Validation prc-auc = 0.292715
Epoch 169
Loss = 1.4658e+00, PNorm = 43.4279, GNorm = 70.4818, lr_0 = 7.5782e-04
Validation prc-auc = 0.277661
Epoch 170
Validation prc-auc = 0.256750
Epoch 171
Validation prc-auc = 0.252663
Epoch 172
Validation prc-auc = 0.260556
Epoch 173
Validation prc-auc = 0.308460
Epoch 174
Loss = 1.3050e+00, PNorm = 43.4410, GNorm = 154.9395, lr_0 = 7.5134e-04
Validation prc-auc = 0.285299
Epoch 175
Validation prc-auc = 0.263962
Epoch 176
Validation prc-auc = 0.263994
Epoch 177
Validation prc-auc = 0.265117
Epoch 178
Validation prc-auc = 0.270792
Epoch 179
Loss = 6.3229e-02, PNorm = 43.4545, GNorm = 4.6523, lr_0 = 7.4492e-04
Validation prc-auc = 0.275936
Epoch 180
Validation prc-auc = 0.272954
Epoch 181
Validation prc-auc = 0.268420
Epoch 182
Validation prc-auc = 0.266744
Epoch 183
Validation prc-auc = 0.271451
Epoch 184
Loss = 6.8631e-02, PNorm = 43.4655, GNorm = 26.6536, lr_0 = 7.3855e-04
Validation prc-auc = 0.266037
Epoch 185
Validation prc-auc = 0.269528
Epoch 186
Validation prc-auc = 0.266752
Epoch 187
Validation prc-auc = 0.267183
Epoch 188
Validation prc-auc = 0.273574
Epoch 189
Loss = 5.1046e-01, PNorm = 43.4733, GNorm = 58.1553, lr_0 = 7.3224e-04
Validation prc-auc = 0.279941
Epoch 190
Validation prc-auc = 0.279605
Epoch 191
Validation prc-auc = 0.282538
Epoch 192
Validation prc-auc = 0.278118
Epoch 193
Validation prc-auc = 0.276113
Epoch 194
Loss = 1.5801e-01, PNorm = 43.4808, GNorm = 0.1178, lr_0 = 7.2598e-04
Validation prc-auc = 0.260722
Epoch 195
Validation prc-auc = 0.257619
Epoch 196
Validation prc-auc = 0.260608
Epoch 197
Validation prc-auc = 0.272212
Epoch 198
Validation prc-auc = 0.265478
Epoch 199
Loss = 1.5483e+00, PNorm = 43.4897, GNorm = 41.3495, lr_0 = 7.1977e-04
Validation prc-auc = 0.264268
Epoch 200
Validation prc-auc = 0.261154
Epoch 201
Validation prc-auc = 0.262294
Epoch 202
Validation prc-auc = 0.252419
Epoch 203
Validation prc-auc = 0.260059
Epoch 204
Loss = 7.4959e-01, PNorm = 43.4983, GNorm = 13.1672, lr_0 = 7.1362e-04
Validation prc-auc = 0.261496
Epoch 205
Validation prc-auc = 0.264153
Epoch 206
Validation prc-auc = 0.263973
Epoch 207
Validation prc-auc = 0.262507
Epoch 208
Validation prc-auc = 0.264954
Epoch 209
Loss = 5.1629e-02, PNorm = 43.5063, GNorm = 33.7607, lr_0 = 7.0752e-04
Validation prc-auc = 0.264972
Epoch 210
Validation prc-auc = 0.265391
Epoch 211
Validation prc-auc = 0.267480
Epoch 212
Validation prc-auc = 0.276548
Epoch 213
Validation prc-auc = 0.290549
Epoch 214
Loss = 2.2475e-01, PNorm = 43.5132, GNorm = 35.6173, lr_0 = 7.0147e-04
Validation prc-auc = 0.291846
Epoch 215
Validation prc-auc = 0.282768
Epoch 216
Validation prc-auc = 0.278402
Epoch 217
Validation prc-auc = 0.284142
Epoch 218
Validation prc-auc = 0.286855
Epoch 219
Loss = 8.8868e-01, PNorm = 43.5213, GNorm = 23.6119, lr_0 = 6.9548e-04
Validation prc-auc = 0.290833
Epoch 220
Validation prc-auc = 0.290396
Epoch 221
Validation prc-auc = 0.288937
Epoch 222
Validation prc-auc = 0.288996
Epoch 223
Validation prc-auc = 0.288012
Epoch 224
Loss = 4.2968e-01, PNorm = 43.5308, GNorm = 66.4182, lr_0 = 6.8953e-04
Validation prc-auc = 0.305395
Epoch 225
Validation prc-auc = 0.299274
Epoch 226
Validation prc-auc = 0.289058
Epoch 227
Validation prc-auc = 0.283296
Epoch 228
Validation prc-auc = 0.276548
Epoch 229
Loss = 1.1966e-01, PNorm = 43.5419, GNorm = 27.6656, lr_0 = 6.8364e-04
Validation prc-auc = 0.274300
Epoch 230
Validation prc-auc = 0.273635
Epoch 231
Validation prc-auc = 0.300074
Epoch 232
Validation prc-auc = 0.282758
Epoch 233
Validation prc-auc = 0.272747
Epoch 234
Loss = 4.3947e-01, PNorm = 43.5494, GNorm = 27.4875, lr_0 = 6.7779e-04
Validation prc-auc = 0.274770
Epoch 235
Validation prc-auc = 0.304912
Epoch 236
Validation prc-auc = 0.313004
Epoch 237
Validation prc-auc = 0.293024
Epoch 238
Validation prc-auc = 0.307655
Epoch 239
Loss = 2.2336e-01, PNorm = 43.5574, GNorm = 44.1226, lr_0 = 6.7200e-04
Validation prc-auc = 0.305479
Epoch 240
Validation prc-auc = 0.292145
Epoch 241
Validation prc-auc = 0.281664
Epoch 242
Validation prc-auc = 0.271639
Epoch 243
Validation prc-auc = 0.265688
Epoch 244
Loss = 1.4167e-01, PNorm = 43.5679, GNorm = 3.7581, lr_0 = 6.6625e-04
Validation prc-auc = 0.291490
Epoch 245
Validation prc-auc = 0.289102
Epoch 246
Validation prc-auc = 0.288413
Epoch 247
Validation prc-auc = 0.269427
Epoch 248
Validation prc-auc = 0.270609
Epoch 249
Loss = 1.2548e+00, PNorm = 43.5787, GNorm = 78.8151, lr_0 = 6.6056e-04
Validation prc-auc = 0.284492
Epoch 250
Validation prc-auc = 0.280700
Epoch 251
Validation prc-auc = 0.283423
Epoch 252
Validation prc-auc = 0.282333
Epoch 253
Validation prc-auc = 0.279207
Epoch 254
Loss = 1.5643e-01, PNorm = 43.5885, GNorm = 30.0154, lr_0 = 6.5491e-04
Validation prc-auc = 0.252269
Epoch 255
Validation prc-auc = 0.245242
Epoch 256
Validation prc-auc = 0.241402
Epoch 257
Validation prc-auc = 0.249037
Epoch 258
Validation prc-auc = 0.256770
Epoch 259
Loss = 7.3749e-01, PNorm = 43.5959, GNorm = 35.8287, lr_0 = 6.4931e-04
Validation prc-auc = 0.269423
Epoch 260
Validation prc-auc = 0.292775
Epoch 261
Validation prc-auc = 0.289933
Epoch 262
Validation prc-auc = 0.287568
Epoch 263
Validation prc-auc = 0.276667
Epoch 264
Loss = 2.3477e-01, PNorm = 43.6020, GNorm = 68.3487, lr_0 = 6.4376e-04
Validation prc-auc = 0.268857
Epoch 265
Validation prc-auc = 0.263891
Epoch 266
Validation prc-auc = 0.265836
Epoch 267
Validation prc-auc = 0.282163
Epoch 268
Validation prc-auc = 0.286393
Epoch 269
Loss = 5.6613e-01, PNorm = 43.6076, GNorm = 38.9964, lr_0 = 6.3826e-04
Validation prc-auc = 0.297223
Epoch 270
Validation prc-auc = 0.302653
Epoch 271
Validation prc-auc = 0.299627
Epoch 272
Validation prc-auc = 0.302395
Epoch 273
Validation prc-auc = 0.304258
Epoch 274
Loss = 5.3817e-02, PNorm = 43.6137, GNorm = 0.0126, lr_0 = 6.3280e-04
Validation prc-auc = 0.285854
Epoch 275
Validation prc-auc = 0.288063
Epoch 276
Validation prc-auc = 0.289096
Epoch 277
Validation prc-auc = 0.286583
Epoch 278
Validation prc-auc = 0.284397
Epoch 279
Loss = 8.3196e-02, PNorm = 43.6206, GNorm = 1.1331, lr_0 = 6.2739e-04
Validation prc-auc = 0.285763
Epoch 280
Validation prc-auc = 0.297300
Epoch 281
Validation prc-auc = 0.304010
Epoch 282
Validation prc-auc = 0.291564
Epoch 283
Validation prc-auc = 0.292312
Epoch 284
Loss = 1.4592e-01, PNorm = 43.6265, GNorm = 32.2995, lr_0 = 6.2203e-04
Validation prc-auc = 0.309819
Epoch 285
Validation prc-auc = 0.321167
Epoch 286
Validation prc-auc = 0.333531
Epoch 287
Validation prc-auc = 0.326657
Epoch 288
Validation prc-auc = 0.314582
Epoch 289
Loss = 4.1407e-01, PNorm = 43.6332, GNorm = 68.5551, lr_0 = 6.1671e-04
Validation prc-auc = 0.319112
Epoch 290
Validation prc-auc = 0.321384
Epoch 291
Validation prc-auc = 0.318276
Epoch 292
Validation prc-auc = 0.309228
Epoch 293
Validation prc-auc = 0.296598
Epoch 294
Loss = 9.7479e-02, PNorm = 43.6394, GNorm = 13.8453, lr_0 = 6.1144e-04
Validation prc-auc = 0.298123
Epoch 295
Validation prc-auc = 0.299622
Epoch 296
Validation prc-auc = 0.307262
Epoch 297
Validation prc-auc = 0.310817
Epoch 298
Validation prc-auc = 0.314517
Epoch 299
Loss = 2.5638e-01, PNorm = 43.6452, GNorm = 33.9047, lr_0 = 6.0621e-04
Validation prc-auc = 0.338073
Model 0 best validation prc-auc = 0.553571 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.544000
Ensemble test prc-auc = 0.544000
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1300, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1300, out_features=1300, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,083,901
Moving model to cuda
Epoch 0
Validation prc-auc = 0.427193
Epoch 1
Validation prc-auc = 0.427098
Epoch 2
Validation prc-auc = 0.483899
Epoch 3
Validation prc-auc = 0.538593
Epoch 4
Loss = 2.1481e+01, PNorm = 42.3286, GNorm = 460.0523, lr_0 = 6.5000e-04
Validation prc-auc = 0.378757
Epoch 5
Validation prc-auc = 0.433680
Epoch 6
Validation prc-auc = 0.349332
Epoch 7
Validation prc-auc = 0.374540
Epoch 8
Validation prc-auc = 0.382634
Epoch 9
Loss = 1.0428e+01, PNorm = 42.4234, GNorm = 626.5457, lr_0 = 9.9743e-04
Validation prc-auc = 0.326615
Epoch 10
Validation prc-auc = 0.388971
Epoch 11
Validation prc-auc = 0.369556
Epoch 12
Validation prc-auc = 0.399871
Epoch 13
Validation prc-auc = 0.357543
Epoch 14
Loss = 1.4019e+01, PNorm = 42.5472, GNorm = 397.2551, lr_0 = 9.8890e-04
Validation prc-auc = 0.395284
Epoch 15
Validation prc-auc = 0.329405
Epoch 16
Validation prc-auc = 0.433102
Epoch 17
Validation prc-auc = 0.389746
Epoch 18
Validation prc-auc = 0.385580
Epoch 19
Loss = 2.3267e+01, PNorm = 42.6573, GNorm = 195.6383, lr_0 = 9.8045e-04
Validation prc-auc = 0.412865
Epoch 20
Validation prc-auc = 0.394404
Epoch 21
Validation prc-auc = 0.420954
Epoch 22
Validation prc-auc = 0.366977
Epoch 23
Validation prc-auc = 0.370617
Epoch 24
Loss = 1.0614e+01, PNorm = 42.7501, GNorm = 685.3750, lr_0 = 9.7207e-04
Validation prc-auc = 0.354403
Epoch 25
Validation prc-auc = 0.397598
Epoch 26
Validation prc-auc = 0.406673
Epoch 27
Validation prc-auc = 0.297294
Epoch 28
Validation prc-auc = 0.470848
Epoch 29
Loss = 1.8138e+01, PNorm = 42.8220, GNorm = 929.5168, lr_0 = 9.6376e-04
Validation prc-auc = 0.463604
Epoch 30
Validation prc-auc = 0.333620
Epoch 31
Validation prc-auc = 0.384368
Epoch 32
Validation prc-auc = 0.392068
Epoch 33
Validation prc-auc = 0.362384
Epoch 34
Loss = 3.7923e+00, PNorm = 42.8813, GNorm = 213.1585, lr_0 = 9.5552e-04
Validation prc-auc = 0.346545
Epoch 35
Validation prc-auc = 0.368811
Epoch 36
Validation prc-auc = 0.363122
Epoch 37
Validation prc-auc = 0.361778
Epoch 38
Validation prc-auc = 0.399229
Epoch 39
Loss = 7.0021e+00, PNorm = 42.9279, GNorm = 175.5518, lr_0 = 9.4735e-04
Validation prc-auc = 0.418080
Epoch 40
Validation prc-auc = 0.402183
Epoch 41
Validation prc-auc = 0.371402
Epoch 42
Validation prc-auc = 0.333061
Epoch 43
Validation prc-auc = 0.346160
Epoch 44
Loss = 8.7548e+00, PNorm = 42.9744, GNorm = 367.4711, lr_0 = 9.3925e-04
Validation prc-auc = 0.403025
Epoch 45
Validation prc-auc = 0.307310
Epoch 46
Validation prc-auc = 0.344375
Epoch 47
Validation prc-auc = 0.378682
Epoch 48
Validation prc-auc = 0.388705
Epoch 49
Loss = 5.3646e+00, PNorm = 43.0162, GNorm = 333.9265, lr_0 = 9.3122e-04
Validation prc-auc = 0.400872
Epoch 50
Validation prc-auc = 0.358245
Epoch 51
Validation prc-auc = 0.374259
Epoch 52
Validation prc-auc = 0.353956
Epoch 53
Validation prc-auc = 0.358146
Epoch 54
Loss = 3.8581e+00, PNorm = 43.0570, GNorm = 139.4023, lr_0 = 9.2326e-04
Validation prc-auc = 0.356643
Epoch 55
Validation prc-auc = 0.343843
Epoch 56
Validation prc-auc = 0.336377
Epoch 57
Validation prc-auc = 0.327473
Epoch 58
Validation prc-auc = 0.349315
Epoch 59
Loss = 4.8409e+00, PNorm = 43.0950, GNorm = 118.3904, lr_0 = 9.1537e-04
Validation prc-auc = 0.377189
Epoch 60
Validation prc-auc = 0.399853
Epoch 61
Validation prc-auc = 0.420742
Epoch 62
Validation prc-auc = 0.381468
Epoch 63
Validation prc-auc = 0.399205
Epoch 64
Loss = 4.5281e+00, PNorm = 43.1271, GNorm = 149.1218, lr_0 = 9.0754e-04
Validation prc-auc = 0.334857
Epoch 65
Validation prc-auc = 0.332118
Epoch 66
Validation prc-auc = 0.358091
Epoch 67
Validation prc-auc = 0.365216
Epoch 68
Validation prc-auc = 0.337238
Epoch 69
Loss = 2.5253e+00, PNorm = 43.1575, GNorm = 212.5784, lr_0 = 8.9978e-04
Validation prc-auc = 0.355002
Epoch 70
Validation prc-auc = 0.354849
Epoch 71
Validation prc-auc = 0.319228
Epoch 72
Validation prc-auc = 0.338214
Epoch 73
Validation prc-auc = 0.363467
Epoch 74
Loss = 9.4277e-01, PNorm = 43.1811, GNorm = 74.7277, lr_0 = 8.9209e-04
Validation prc-auc = 0.350470
Epoch 75
Validation prc-auc = 0.345731
Epoch 76
Validation prc-auc = 0.349643
Epoch 77
Validation prc-auc = 0.355149
Epoch 78
Validation prc-auc = 0.340929
Epoch 79
Loss = 2.6131e-01, PNorm = 43.2022, GNorm = 84.7659, lr_0 = 8.8447e-04
Validation prc-auc = 0.350149
Epoch 80
Validation prc-auc = 0.332075
Epoch 81
Validation prc-auc = 0.349776
Epoch 82
Validation prc-auc = 0.344106
Epoch 83
Validation prc-auc = 0.316791
Epoch 84
Loss = 2.0106e+00, PNorm = 43.2202, GNorm = 71.2424, lr_0 = 8.7691e-04
Validation prc-auc = 0.312369
Epoch 85
Validation prc-auc = 0.337791
Epoch 86
Validation prc-auc = 0.398306
Epoch 87
Validation prc-auc = 0.340449
Epoch 88
Validation prc-auc = 0.316751
Epoch 89
Loss = 2.1913e+00, PNorm = 43.2373, GNorm = 40.5714, lr_0 = 8.6941e-04
Validation prc-auc = 0.317808
Epoch 90
Validation prc-auc = 0.307595
Epoch 91
Validation prc-auc = 0.309635
Epoch 92
Validation prc-auc = 0.323067
Epoch 93
Validation prc-auc = 0.318955
Epoch 94
Loss = 7.3612e-01, PNorm = 43.2533, GNorm = 47.7755, lr_0 = 8.6198e-04
Validation prc-auc = 0.317467
Epoch 95
Validation prc-auc = 0.318858
Epoch 96
Validation prc-auc = 0.316506
Epoch 97
Validation prc-auc = 0.316179
Epoch 98
Validation prc-auc = 0.292139
Epoch 99
Loss = 7.1276e-01, PNorm = 43.2682, GNorm = 65.4589, lr_0 = 8.5461e-04
Validation prc-auc = 0.288881
Epoch 100
Validation prc-auc = 0.292177
Epoch 101
Validation prc-auc = 0.298267
Epoch 102
Validation prc-auc = 0.288251
Epoch 103
Validation prc-auc = 0.296806
Epoch 104
Loss = 8.1518e-01, PNorm = 43.2819, GNorm = 7.9313, lr_0 = 8.4730e-04
Validation prc-auc = 0.292210
Epoch 105
Validation prc-auc = 0.294387
Epoch 106
Validation prc-auc = 0.301901
Epoch 107
Validation prc-auc = 0.311824
Epoch 108
Validation prc-auc = 0.300714
Epoch 109
Loss = 2.1785e+00, PNorm = 43.2951, GNorm = 204.5181, lr_0 = 8.4006e-04
Validation prc-auc = 0.312320
Epoch 110
Validation prc-auc = 0.312755
Epoch 111
Validation prc-auc = 0.299749
Epoch 112
Validation prc-auc = 0.290097
Epoch 113
Validation prc-auc = 0.285339
Epoch 114
Loss = 1.8341e+00, PNorm = 43.3099, GNorm = 109.3566, lr_0 = 8.3288e-04
Validation prc-auc = 0.279344
Epoch 115
Validation prc-auc = 0.285827
Epoch 116
Validation prc-auc = 0.285214
Epoch 117
Validation prc-auc = 0.266640
Epoch 118
Validation prc-auc = 0.289418
Epoch 119
Loss = 1.8985e+00, PNorm = 43.3270, GNorm = 119.2453, lr_0 = 8.2576e-04
Validation prc-auc = 0.354701
Epoch 120
Validation prc-auc = 0.278007
Epoch 121
Validation prc-auc = 0.287021
Epoch 122
Validation prc-auc = 0.284390
Epoch 123
Validation prc-auc = 0.287374
Epoch 124
Loss = 5.9232e-01, PNorm = 43.3422, GNorm = 81.7442, lr_0 = 8.1870e-04
Validation prc-auc = 0.312194
Epoch 125
Validation prc-auc = 0.320865
Epoch 126
Validation prc-auc = 0.313600
Epoch 127
Validation prc-auc = 0.299694
Epoch 128
Validation prc-auc = 0.301636
Epoch 129
Loss = 4.5633e-01, PNorm = 43.3557, GNorm = 64.6094, lr_0 = 8.1170e-04
Validation prc-auc = 0.298259
Epoch 130
Validation prc-auc = 0.294944
Epoch 131
Validation prc-auc = 0.311589
Epoch 132
Validation prc-auc = 0.325210
Epoch 133
Validation prc-auc = 0.361564
Epoch 134
Loss = 3.8399e-01, PNorm = 43.3667, GNorm = 31.0136, lr_0 = 8.0476e-04
Validation prc-auc = 0.363776
Epoch 135
Validation prc-auc = 0.372247
Epoch 136
Validation prc-auc = 0.339020
Epoch 137
Validation prc-auc = 0.348691
Epoch 138
Validation prc-auc = 0.339901
Epoch 139
Loss = 1.0425e+00, PNorm = 43.3767, GNorm = 85.5331, lr_0 = 7.9788e-04
Validation prc-auc = 0.327255
Epoch 140
Validation prc-auc = 0.322263
Epoch 141
Validation prc-auc = 0.321963
Epoch 142
Validation prc-auc = 0.344321
Epoch 143
Validation prc-auc = 0.346030
Epoch 144
Loss = 1.1774e+00, PNorm = 43.3879, GNorm = 65.7322, lr_0 = 7.9106e-04
Validation prc-auc = 0.347007
Epoch 145
Validation prc-auc = 0.339850
Epoch 146
Validation prc-auc = 0.350827
Epoch 147
Validation prc-auc = 0.351858
Epoch 148
Validation prc-auc = 0.357969
Epoch 149
Loss = 1.2825e+00, PNorm = 43.4010, GNorm = 61.9381, lr_0 = 7.8430e-04
Validation prc-auc = 0.357966
Epoch 150
Validation prc-auc = 0.367667
Epoch 151
Validation prc-auc = 0.355170
Epoch 152
Validation prc-auc = 0.353287
Epoch 153
Validation prc-auc = 0.377252
Epoch 154
Loss = 1.3646e-01, PNorm = 43.4151, GNorm = 66.4329, lr_0 = 7.7759e-04
Validation prc-auc = 0.384960
Epoch 155
Validation prc-auc = 0.367715
Epoch 156
Validation prc-auc = 0.403574
Epoch 157
Validation prc-auc = 0.384174
Epoch 158
Validation prc-auc = 0.349235
Epoch 159
Loss = 1.0631e+00, PNorm = 43.4267, GNorm = 97.6285, lr_0 = 7.7095e-04
Validation prc-auc = 0.382737
Epoch 160
Validation prc-auc = 0.351785
Epoch 161
Validation prc-auc = 0.352185
Epoch 162
Validation prc-auc = 0.336379
Epoch 163
Validation prc-auc = 0.323314
Epoch 164
Loss = 8.1665e-01, PNorm = 43.4380, GNorm = 62.1344, lr_0 = 7.6436e-04
Validation prc-auc = 0.319514
Epoch 165
Validation prc-auc = 0.316669
Epoch 166
Validation prc-auc = 0.335188
Epoch 167
Validation prc-auc = 0.361250
Epoch 168
Validation prc-auc = 0.368172
Epoch 169
Loss = 1.0161e+00, PNorm = 43.4477, GNorm = 99.4480, lr_0 = 7.5782e-04
Validation prc-auc = 0.317955
Epoch 170
Validation prc-auc = 0.358572
Epoch 171
Validation prc-auc = 0.340880
Epoch 172
Validation prc-auc = 0.344406
Epoch 173
Validation prc-auc = 0.349909
Epoch 174
Loss = 6.0909e-01, PNorm = 43.4592, GNorm = 68.3148, lr_0 = 7.5134e-04
Validation prc-auc = 0.352517
Epoch 175
Validation prc-auc = 0.354440
Epoch 176
Validation prc-auc = 0.323309
Epoch 177
Validation prc-auc = 0.343632
Epoch 178
Validation prc-auc = 0.422762
Epoch 179
Loss = 1.1626e+00, PNorm = 43.4710, GNorm = 79.5944, lr_0 = 7.4492e-04
Validation prc-auc = 0.348120
Epoch 180
Validation prc-auc = 0.349424
Epoch 181
Validation prc-auc = 0.349191
Epoch 182
Validation prc-auc = 0.338438
Epoch 183
Validation prc-auc = 0.337982
Epoch 184
Loss = 3.5575e-01, PNorm = 43.4831, GNorm = 97.6824, lr_0 = 7.3855e-04
Validation prc-auc = 0.360020
Epoch 185
Validation prc-auc = 0.348795
Epoch 186
Validation prc-auc = 0.355170
Epoch 187
Validation prc-auc = 0.353905
Epoch 188
Validation prc-auc = 0.349588
Epoch 189
Loss = 6.5875e-01, PNorm = 43.4959, GNorm = 111.9275, lr_0 = 7.3224e-04
Validation prc-auc = 0.349122
Epoch 190
Validation prc-auc = 0.337397
Epoch 191
Validation prc-auc = 0.337616
Epoch 192
Validation prc-auc = 0.335522
Epoch 193
Validation prc-auc = 0.331019
Epoch 194
Loss = 1.8036e-01, PNorm = 43.5079, GNorm = 28.4093, lr_0 = 7.2598e-04
Validation prc-auc = 0.350027
Epoch 195
Validation prc-auc = 0.357452
Epoch 196
Validation prc-auc = 0.336486
Epoch 197
Validation prc-auc = 0.347914
Epoch 198
Validation prc-auc = 0.356522
Epoch 199
Loss = 3.1614e-01, PNorm = 43.5161, GNorm = 99.7051, lr_0 = 7.1977e-04
Validation prc-auc = 0.336921
Epoch 200
Validation prc-auc = 0.333542
Epoch 201
Validation prc-auc = 0.325699
Epoch 202
Validation prc-auc = 0.351405
Epoch 203
Validation prc-auc = 0.351951
Epoch 204
Loss = 2.1248e+00, PNorm = 43.5237, GNorm = 25.5304, lr_0 = 7.1362e-04
Validation prc-auc = 0.356686
Epoch 205
Validation prc-auc = 0.363508
Epoch 206
Validation prc-auc = 0.363892
Epoch 207
Validation prc-auc = 0.362697
Epoch 208
Validation prc-auc = 0.369992
Epoch 209
Loss = 9.9752e-01, PNorm = 43.5322, GNorm = 77.3319, lr_0 = 7.0752e-04
Validation prc-auc = 0.373794
Epoch 210
Validation prc-auc = 0.356681
Epoch 211
Validation prc-auc = 0.341880
Epoch 212
Validation prc-auc = 0.339475
Epoch 213
Validation prc-auc = 0.323042
Epoch 214
Loss = 6.2557e-01, PNorm = 43.5429, GNorm = 72.7311, lr_0 = 7.0147e-04
Validation prc-auc = 0.367450
Epoch 215
Validation prc-auc = 0.379978
Epoch 216
Validation prc-auc = 0.379584
Epoch 217
Validation prc-auc = 0.358825
Epoch 218
Validation prc-auc = 0.361383
Epoch 219
Loss = 2.6175e-01, PNorm = 43.5537, GNorm = 29.3543, lr_0 = 6.9548e-04
Validation prc-auc = 0.352318
Epoch 220
Validation prc-auc = 0.351891
Epoch 221
Validation prc-auc = 0.353708
Epoch 222
Validation prc-auc = 0.344024
Epoch 223
Validation prc-auc = 0.352108
Epoch 224
Loss = 1.1265e-02, PNorm = 43.5624, GNorm = 1.7846, lr_0 = 6.8953e-04
Validation prc-auc = 0.353727
Epoch 225
Validation prc-auc = 0.345574
Epoch 226
Validation prc-auc = 0.340376
Epoch 227
Validation prc-auc = 0.338039
Epoch 228
Validation prc-auc = 0.345143
Epoch 229
Loss = 1.4481e-01, PNorm = 43.5689, GNorm = 12.1055, lr_0 = 6.8364e-04
Validation prc-auc = 0.345380
Epoch 230
Validation prc-auc = 0.341085
Epoch 231
Validation prc-auc = 0.342345
Epoch 232
Validation prc-auc = 0.364684
Epoch 233
Validation prc-auc = 0.360517
Epoch 234
Loss = 8.8077e-01, PNorm = 43.5758, GNorm = 46.5810, lr_0 = 6.7779e-04
Validation prc-auc = 0.349853
Epoch 235
Validation prc-auc = 0.358039
Epoch 236
Validation prc-auc = 0.366132
Epoch 237
Validation prc-auc = 0.374980
Epoch 238
Validation prc-auc = 0.378080
Epoch 239
Loss = 7.5584e-01, PNorm = 43.5839, GNorm = 54.6989, lr_0 = 6.7200e-04
Validation prc-auc = 0.384756
Epoch 240
Validation prc-auc = 0.400530
Epoch 241
Validation prc-auc = 0.395408
Epoch 242
Validation prc-auc = 0.335215
Epoch 243
Validation prc-auc = 0.258251
Epoch 244
Loss = 5.2025e-01, PNorm = 43.5922, GNorm = 70.4933, lr_0 = 6.6625e-04
Validation prc-auc = 0.309427
Epoch 245
Validation prc-auc = 0.359745
Epoch 246
Validation prc-auc = 0.341410
Epoch 247
Validation prc-auc = 0.340061
Epoch 248
Validation prc-auc = 0.354733
Epoch 249
Loss = 1.2187e-01, PNorm = 43.6030, GNorm = 28.2665, lr_0 = 6.6056e-04
Validation prc-auc = 0.355172
Epoch 250
Validation prc-auc = 0.375369
Epoch 251
Validation prc-auc = 0.367899
Epoch 252
Validation prc-auc = 0.376477
Epoch 253
Validation prc-auc = 0.397248
Epoch 254
Loss = 3.9285e-01, PNorm = 43.6160, GNorm = 53.3300, lr_0 = 6.5491e-04
Validation prc-auc = 0.400561
Epoch 255
Validation prc-auc = 0.394940
Epoch 256
Validation prc-auc = 0.412985
Epoch 257
Validation prc-auc = 0.401291
Epoch 258
Validation prc-auc = 0.340561
Epoch 259
Loss = 2.5831e-01, PNorm = 43.6271, GNorm = 20.4028, lr_0 = 6.4931e-04
Validation prc-auc = 0.376132
Epoch 260
Validation prc-auc = 0.374241
Epoch 261
Validation prc-auc = 0.376305
Epoch 262
Validation prc-auc = 0.368062
Epoch 263
Validation prc-auc = 0.365034
Epoch 264
Loss = 7.7748e-01, PNorm = 43.6353, GNorm = 49.6141, lr_0 = 6.4376e-04
Validation prc-auc = 0.358697
Epoch 265
Validation prc-auc = 0.397324
Epoch 266
Validation prc-auc = 0.363943
Epoch 267
Validation prc-auc = 0.367730
Epoch 268
Validation prc-auc = 0.369064
Epoch 269
Loss = 5.6967e-01, PNorm = 43.6423, GNorm = 28.1207, lr_0 = 6.3826e-04
Validation prc-auc = 0.361216
Epoch 270
Validation prc-auc = 0.361863
Epoch 271
Validation prc-auc = 0.366515
Epoch 272
Validation prc-auc = 0.368653
Epoch 273
Validation prc-auc = 0.365355
Epoch 274
Loss = 8.0883e-01, PNorm = 43.6500, GNorm = 84.7914, lr_0 = 6.3280e-04
Validation prc-auc = 0.322598
Epoch 275
Validation prc-auc = 0.217541
Epoch 276
Validation prc-auc = 0.176853
Epoch 277
Validation prc-auc = 0.304038
Epoch 278
Validation prc-auc = 0.341867
Epoch 279
Loss = 2.7063e-01, PNorm = 43.6588, GNorm = 60.6536, lr_0 = 6.2739e-04
Validation prc-auc = 0.346283
Epoch 280
Validation prc-auc = 0.367387
Epoch 281
Validation prc-auc = 0.367464
Epoch 282
Validation prc-auc = 0.358319
Epoch 283
Validation prc-auc = 0.368826
Epoch 284
Loss = 5.5316e-01, PNorm = 43.6680, GNorm = 73.8021, lr_0 = 6.2203e-04
Validation prc-auc = 0.367874
Epoch 285
Validation prc-auc = 0.371370
Epoch 286
Validation prc-auc = 0.384273
Epoch 287
Validation prc-auc = 0.378008
Epoch 288
Validation prc-auc = 0.368777
Epoch 289
Loss = 1.6403e-01, PNorm = 43.6751, GNorm = 22.8799, lr_0 = 6.1671e-04
Validation prc-auc = 0.368650
Epoch 290
Validation prc-auc = 0.377427
Epoch 291
Validation prc-auc = 0.393281
Epoch 292
Validation prc-auc = 0.370108
Epoch 293
Validation prc-auc = 0.350145
Epoch 294
Loss = 2.5104e-01, PNorm = 43.6803, GNorm = 41.8324, lr_0 = 6.1144e-04
Validation prc-auc = 0.332443
Epoch 295
Validation prc-auc = 0.318178
Epoch 296
Validation prc-auc = 0.322607
Epoch 297
Validation prc-auc = 0.348300
Epoch 298
Validation prc-auc = 0.344777
Epoch 299
Loss = 1.6641e-04, PNorm = 43.6846, GNorm = 0.1433, lr_0 = 6.0621e-04
Validation prc-auc = 0.341896
Model 0 best validation prc-auc = 0.538593 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test prc-auc = 0.565476
Ensemble test prc-auc = 0.565476
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.539855
	Seed 1 ==> test prc-auc = 0.536424
	Seed 2 ==> test prc-auc = 0.576389
	Seed 3 ==> test prc-auc = 0.534375
	Seed 4 ==> test prc-auc = 0.534375
	Seed 5 ==> test prc-auc = 0.540741
	Seed 6 ==> test prc-auc = 0.548246
	Seed 7 ==> test prc-auc = 0.535948
	Seed 8 ==> test prc-auc = 0.544000
	Seed 9 ==> test prc-auc = 0.565476
Overall test prc-auc = 0.545583 +/- 0.013559
Elapsed time = 0:03:18
